2-(1H-indazol-3-yl)acetic acid

• ChemBase ID: 262121
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(CC(=O)O)c2c([nH]1)cccc2
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: JEEDFPVACIKHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: 1H-indazol-3-ylacetic acid
• Synonyms: 1H-indazol-3-ylacetic acid; 2-(1H-indazol-3-yl)acetic acid; (1H-INDAZOL-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 26663-42-3
• MDL Number: MFCD08236726; MFCD20502963
• PubChem SID: 164318031
• PubChem CID: 12470263

CALCULATED PROPERTIES

• Acid pKa: 4.15099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04561713
• LogD (pH = 7.4): -1.7465364
• Log P: 1.3199064
• Molar Refractivity: 47.0087 cm^3
• Polarizability: 18.826588 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%; 95+%; 98%