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

• ChemBase ID: 252649
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c1(nn(c2c1CCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C14H13FN2O2/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: JEYFVJAXUAOKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444462
• PubChem SID: 164308559
• PubChem CID: 16227357

CALCULATED PROPERTIES

• Acid pKa: 3.1469545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1336292
• LogD (pH = 7.4): 0.0070686904
• Log P: 3.4615474
• Molar Refractivity: 69.034 cm^3
• Polarizability: 25.913845 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%