1H-indazole-7-carboxylic acid

• ChemBase ID: 64467
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(c2[nH]ncc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: WBCWIQCXHSXMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-7-carboxylic acid
• IUPAC Traditional name: 1H-indazole-7-carboxylic acid
• Synonyms: 7-Carboxy-1H-indazole; 1H-Indazole-7-carboxylic acid; 1H-Indazole-7-carboxylic acid; 1H-吲唑-7-羧酸

Database IDs

• CAS Number: 677304-69-7
• MDL Number: MFCD06804572
• PubChem SID: 162030206
• PubChem CID: 12639205

CALCULATED PROPERTIES

• Acid pKa: 3.5115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0270891
• LogD (pH = 7.4): -2.4181018
• Log P: 0.9538906
• Molar Refractivity: 43.3293 cm^3
• Polarizability: 16.96968 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225°C; ca 240°C dec.
• Hydrophobicity(logP): 1.78

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 98%