1-(4-bromophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 259968
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: c1(nn(c2c1CCCC2)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1nc(c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C14H13BrN2O2/c15-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(16-17)14(18)19/h5-8H,1-4H2,(H,18,19)
• InChIKey: DVJDROZKTORELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09046432
• PubChem SID: 164315878
• PubChem CID: 14576206

CALCULATED PROPERTIES

• Acid pKa: 3.1469548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.75968
• LogD (pH = 7.4): 0.6331194
• Log P: 4.087598
• Molar Refractivity: 76.4404 cm^3
• Polarizability: 29.02485 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 4.28

Product Information

• Purity: 95%