1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt
fo-bfc1707b2753a299
Identity
- Type
- Molecular complex
- CAS
- 13185-09-6
- EC
- 236-138-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
6- 1-Benzyl-3-hydroxy-1H-indazole sodium salt
- 1-Benzyl-3-hydroxyindazole sodium salt
- 1H-Indazol-3-ol, 1-benzyl-, sodium salt
- 1H-Indazole, 1-benzyl-3-hydroxy-, sodium salt
- 3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt
- 3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt (1:1)
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | ZNNZQGXPPQUHPX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17); |
| IUPAC name chemrof:IUPAC_name | 1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt |
| Molecular formula chemrof:molecular_formula | C14H12N2NaO |
| Molecular mass chemrof:molecular_mass | 247.253 |
| Monoisotopic mass chemrof:monoisotopic_mass | 247.084732 |
| SMILES string chemrof:smiles_string | O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na] |
Known URLs
2Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=13185-09-6 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/70407538 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3c6d806e-5901-4635-834b-e88011155c17 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 61112911-76f3-47cf-b467-99f51f0019c4 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 1e173531-6ec3-412d-bbb9-3eef707a25b0 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7b7cc15d-eadf-4b4c-b512-7866f44115f5 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 2910aa97-6486-4077-a9eb-8e3b2e274f3d | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 7dbc6c35-39b9-4195-a679-204879730ec5 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 265ed910-3da5-42c6-a071-adcf4ae60cb5 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 19523ea0-17d7-4b63-8053-7ceaf1caf7f7 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 286142e6-5edf-4307-a5a6-3b5a7187d794 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9b89df7e-5ddf-4555-9fef-b39dff1b08d7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7ce0881d-455d-4235-b571-802af205040e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 60f65708-cc69-4e8b-bb77-78e81ec5c793 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 7da831f9-f564-47d5-b554-eda828b5aea2 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-bfc1707b2753a299",
"prefLabel": [
{
"@value": "1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1-Benzyl-3-hydroxy-1H-indazole sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Benzyl-3-hydroxyindazole sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1H-Indazol-3-ol, 1-benzyl-, sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1H-Indazole, 1-benzyl-3-hydroxy-, sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13185-09-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H12N2NaO"
],
"attested_by": {
"C14H12N2NaO": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:70407538"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"ZNNZQGXPPQUHPX-UHFFFAOYSA-N"
],
"attested_by": {
"ZNNZQGXPPQUHPX-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:70407538"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
],
"attested_by": {
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
],
"attested_by": {
"InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
247.253
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N2.[Na]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
],
"attested_by": {
"247.253": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
247.084732
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N2.[Na]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
]
}
],
"attested_by": {
"247.084732": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
]
},
"attested_by": {
"1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13185-09-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:70407538;CAS:13185-09-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13185-09-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/70407538",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:70407538;CAS:13185-09-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[13185-09-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "19523ea0-17d7-4b63-8053-7ceaf1caf7f7",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_neutral",
"reason": "",
"types": [
"https://w3id.org/chemrof/MolecularComplex"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"13185-09-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"236-138-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=236-138-5"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/MolecularComplex"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works