2-(6-chloro-1H-indazol-3-yl)acetic acid

• ChemBase ID: 804006
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: C(C(=O)O)c1n[nH]c2cc(ccc12)Cl
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-5-1-2-6-7(3-5)11-12-8(6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: PSEDUPQQLIMVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (6-chloro-1H-indazol-3-yl)acetic acid
• Synonyms: 2-(6-CHLORO-1H-INDAZOL-3-YL)ACETIC ACID

Database IDs

• CAS Number: 35715-85-6

CALCULATED PROPERTIES

• Acid pKa: 3.7067358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1308303
• LogD (pH = 7.4): -1.3791976
• Log P: 1.923951
• Molar Refractivity: 51.8135 cm^3
• Polarizability: 20.721985 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%