1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxylic acid

• ChemBase ID: 113070
• Molecular Formular: C15H11FN2O2
• Molecular Mass: 270.2584432
• Monoisotopic Mass: 270.08045582
• SMILES: c1(nn(c2c1cccc2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H11FN2O2/c16-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(17-18)15(19)20/h1-8H,9H2,(H,19,20)
• InChIKey: VRKPPEZAPRSYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]indazole-3-carboxylic acid
• Synonyms: 1-[(4-fluorophenyl)methyl]-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 50264-63-6
• PubChem SID: 162097769
• PubChem CID: 206430

CALCULATED PROPERTIES

• Acid pKa: 3.116709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9753515
• LogD (pH = 7.4): -0.12841013
• Log P: 3.3305922
• Molar Refractivity: 83.0023 cm^3
• Polarizability: 27.989706 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%