5-chloro-1H-indazole-3-carboxylic acid

• ChemBase ID: 255870
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(n[nH]c2c1cc(cc2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: WHAJIAULUPQHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-indazole-3-carboxylic acid
• Synonyms: 5-chloro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1077-95-8
• MDL Number: MFCD02326712
• PubChem SID: 164311780
• PubChem CID: 8027604

CALCULATED PROPERTIES

• Acid pKa: 3.121258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4072906
• LogD (pH = 7.4): -1.5145266
• Log P: 1.9437855
• Molar Refractivity: 47.7621 cm^3
• Polarizability: 18.882854 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%; 95+%; 98%