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

• ChemBase ID: 33061
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(nc2c(c1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)6-11-5-7-3-1-2-4-8(7)10-11/h1-5H,6H2,(H,12,13)
• InChIKey: TVIFXNAJWOGGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58037-05-1
• MDL Number: MFCD06739007
• PubChem SID: 160996368
• PubChem CID: 12252435

CALCULATED PROPERTIES

• Acid pKa: 4.069477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18916892
• LogD (pH = 7.4): -1.8638792
• Log P: 1.2544162
• Molar Refractivity: 57.1242 cm^3
• Polarizability: 18.835146 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%