2-methyl-2H-indazole-7-carboxylic acid

• ChemBase ID: 63410
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(cccc2c1nn(c2)C)C(=O)O
• Canonical SMILES: Cn1cc2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-11-5-6-3-2-4-7(9(12)13)8(6)10-11/h2-5H,1H3,(H,12,13)
• InChIKey: ZEBWGCUXSPBILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-indazole-7-carboxylic acid
• IUPAC Traditional name: 2-methylindazole-7-carboxylic acid
• Synonyms: 2-Methylindazole-7-carboxylic acid

Database IDs

• CAS Number: 1234615-75-8
• MDL Number: MFCD15071445
• PubChem SID: 162029149
• PubChem CID: 56973014

CALCULATED PROPERTIES

• Acid pKa: 2.5324137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4654813
• LogD (pH = 7.4): -2.0779366
• Log P: 1.4340159
• Molar Refractivity: 58.2958 cm^3
• Polarizability: 18.738537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%