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

• ChemBase ID: 68105
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: [nH]1nc(c2ccc(cc12)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: MCGHMISXTKQRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-indazole-3-carboxylic acid
• Synonyms: 6-Chloro-1H-indazole-3-carboxylic acid; 3-Carboxy-6-chloro-1H-indazole

Database IDs

• CAS Number: 129295-31-4
• MDL Number: MFCD05663998
• PubChem SID: 162033837
• PubChem CID: 10584062

CALCULATED PROPERTIES

• Acid pKa: 3.1207743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40774825
• LogD (pH = 7.4): -1.5145893
• Log P: 1.9437855
• Molar Refractivity: 47.7621 cm^3
• Polarizability: 18.884468 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%