1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 256631
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: n1(nc(c2c1CCCC2)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C14H13ClN2O2/c15-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(16-17)14(18)19/h2,4,6,8H,1,3,5,7H2,(H,18,19)
• InChIKey: SEKWZWXUSSSEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049572
• PubChem SID: 164312541
• PubChem CID: 16777124

CALCULATED PROPERTIES

• Acid pKa: 3.1468103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5948673
• LogD (pH = 7.4): 0.46839362
• Log P: 3.9228902
• Molar Refractivity: 73.6224 cm^3
• Polarizability: 28.121231 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): 4.13

Product Information

• Purity: 95%