5-methyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 30610
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1cc2c(n[nH]c2cc1)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-5-2-3-7-6(4-5)8(9(12)13)11-10-7/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: QRTAIBBOZNHRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-indazole-3-carboxylic acid
• Synonyms: 5-Methyl-1H-indazole-3-carboxylic acid; 5-Methyl-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1201-24-7
• MDL Number: MFCD05663986; MFCD20502492
• PubChem SID: 160993917
• PubChem CID: 192738

CALCULATED PROPERTIES

• Acid pKa: 3.1410875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47953665
• LogD (pH = 7.4): -1.6021173
• Log P: 1.8531623
• Molar Refractivity: 47.9985 cm^3
• Polarizability: 18.74206 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 2.421

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%; 98%