5-(4-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 286821
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: O=C(c1ncc(c2ccc(F)cc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-10-4-1-8(2-5-10)9-3-6-11(12(15)16)14-7-9/h1-7H,(H,15,16)
• InChIKey: BVDMIKPXCXAARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 5-(4-Fluorophenyl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 845826-99-5
• MDL Number: MFCD07782022
• PubChem SID: 180672352
• PubChem CID: 23120510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80194664
• LogD (pH = 7.4): -0.65631074
• Log P: 1.3687683
• Molar Refractivity: 56.1379 cm^3
• Polarizability: 22.360949 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.0437716

PROPERTIES

Product Information

• Purity: 95+%