5-methyl-1H-indazole-7-carboxylic acid

• ChemBase ID: 267038
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c2c(cc(c1)C)cn[nH]2)C(=O)O
• Canonical SMILES: Cc1cc2cn[nH]c2c(c1)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-5-2-6-4-10-11-8(6)7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: RTGNGCCXNDWWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indazole-7-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-indazole-7-carboxylic acid
• Synonyms: 5-methyl-1H-indazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD16547533
• PubChem SID: 164322948
• PubChem CID: 47002910

CALCULATED PROPERTIES

• Acid pKa: 2.9245646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.066918
• LogD (pH = 7.4): -2.0159636
• Log P: 1.467312
• Molar Refractivity: 48.3705 cm^3
• Polarizability: 18.731647 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%