2-(5-chloro-1H-indazol-3-yl)acetic acid

• ChemBase ID: 291672
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: O=C(O)Cc1n[nH]c2c1cc(Cl)cc2
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)8(12-11-7)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: OIQMRQZOCUNAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-1H-indazol-3-yl)acetic acid
• Synonyms: 2-(5-Chloro-1H-indazol-3-yl)acetic acid

Database IDs

• CAS Number: 27328-68-3
• MDL Number: MFCD09835467
• PubChem SID: 180677203
• PubChem CID: 12470261

CALCULATED PROPERTIES

• Acid pKa: 3.7038205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12805064
• LogD (pH = 7.4): -1.3803232
• Log P: 1.923951
• Molar Refractivity: 51.8135 cm^3
• Polarizability: 20.720219 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%