1-(4-bromophenyl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 811229
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: c1(nn(c2ccccc12)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1nc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H9BrN2O2/c15-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(16-17)14(18)19/h1-8H,(H,18,19)
• InChIKey: SJSWGEBZCIMQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)indazole-3-carboxylic acid
• Synonyms: 1-(4-BROMO-PHENYL)-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885275-47-8

CALCULATED PROPERTIES

• Acid pKa: 3.1106358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5293099
• LogD (pH = 7.4): 0.43023175
• Log P: 3.8901281
• Molar Refractivity: 75.2544 cm^3
• Polarizability: 29.950941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%