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

• ChemBase ID: 260066
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: c1(nn(c2c1CCCC2)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1nc(c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C14H13BrN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)
• InChIKey: VBQZORHBTCMSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045115
• PubChem SID: 164315976
• PubChem CID: 16772790

CALCULATED PROPERTIES

• Acid pKa: 3.1469514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7596779
• LogD (pH = 7.4): 0.63311905
• Log P: 4.087598
• Molar Refractivity: 76.4404 cm^3
• Polarizability: 29.025755 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 4.28

Product Information

• Purity: 95%