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

• ChemBase ID: 293411
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: O=C(c1n[nH]c2c1cccc2Cl)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cccc2Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-5-3-1-2-4-6(5)10-11-7(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: HVKKAELOIRDAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-1H-indazole-3-carboxylic acid
• Synonyms: 7-Chloro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 129295-32-5
• PubChem SID: 180678942
• PubChem CID: 10584063

CALCULATED PROPERTIES

• Acid pKa: 3.124472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40430397
• LogD (pH = 7.4): -1.5139095
• Log P: 1.9437855
• Molar Refractivity: 47.7621 cm^3
• Polarizability: 18.90333 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%