Basic information
- Standard SMILES
O=C(O)c1n[nH]c2ccccc12- InChIKey
BHXVYTQDWMQVBI-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Overview
derivatives of above cpd are often antispermatogenic agents
Names & identifiers
- Preferred name
- Indazole-3-carboxylic acid
- IUPAC
- 1H-indazole-3-carboxylic acid
- English name
- Indazole-3-carboxylic acid
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
Indazole-3-carboxylic acid1H-Indazole-3-carboxylic acid4498-67-3Z1YOL9C0VNDTXSID10196347NSC-520610RefChem:148110DTXCID20118838224-794-53-Carboxyindazole2h-indazole-3-carboxylic acidGranisetron EP impurity H
Show more names
INDAPAMIDE1H-INDAZOL-3-CARBONIC ACIDNSC 520610AKOS BB-9978Indazole - 3 - carbo3-Carboxy-1H-indazoleGranisetron Impurity 9
MFCD00211066877309-58-5Benzopyrazole-3-carboxylic acidindazole-3-carboxilic acidMLS000085703EC 224-794-5F2130-0062AC-1391
Database identifiers
- CAS
4498-67-3- PubChem CID
- 78250
- DTXSID
DTXSID10196347- ChEMBL
CHEMBL502057- UNII
- Z1YOL9C0VN
- EC Number
- 224-794-5
- Nikkaji
- J205.870G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 266 · 266-270 °C (dec.)
- Boiling point
- 443.7 · 443.7±18.0 °C(Predicted)
- Density
- 1.506 · 1.506±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.03 · 3.03±0.10(Predicted)
- form
- powder
- color
- beige
- BRN
- 6354 · 6354
- InChI
- InChI=1S/C8H6N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)(H,11,12)
- InChIKey
- BHXVYTQDWMQVBI-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(C(O)=O)=N1
- CAS DataBase Reference
- 4498 · 4498-67-3(CAS DataBase Reference)
- FDA UNII
- 1 YOL9C0VN · Z1YOL9C0VN
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36-36/37/38
- Safety Statements
- 26 · 26-36/37/39-22
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 13-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12020
Hazard Classes and CategoriesAcute Tox. 4 (55.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesIndazole-3-carboxylic acid may be used in the synthesis of the following:N-(8-methyl-azabicyclo[3.2.11]oct-3-yl)-1H-indazole-3-carboxamideN-(1- benzyl-4-methylhexahydro-1H-1,4-diazepin-6-yl)-1H-indazole-3-carboxamide1H-indazole-3-carboxamide
UsesIndazole-3-carboxylic acid is indole derivatives useful in treatment of pain and inflammation
Preparation methods
PreparationIndazole-3-carboxylic acids are prepared from the corresponding isatins via the von Auwers method[3].
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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