5,6-dichloro-1H-indazole-3-carboxylic acid

• ChemBase ID: 812423
• Molecular Formular: C8H4Cl2N2O2
• Molecular Mass: 231.03556
• Monoisotopic Mass: 229.96498274
• SMILES: c1(n[nH]c2cc(c(cc12)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C8H4Cl2N2O2/c9-4-1-3-6(2-5(4)10)11-12-7(3)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: ZWNPONGTCXWARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5,6-dichloro-1H-indazole-3-carboxylic acid
• Synonyms: 5,6-DICHLORO-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 124459-91-2

CALCULATED PROPERTIES

• Acid pKa: 3.1253266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20052275
• LogD (pH = 7.4): -0.90985596
• Log P: 2.5478303
• Molar Refractivity: 52.5669 cm^3
• Polarizability: 20.851404 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%