methyl 5-(4-fluorophenyl)pyridine-3-carboxylate

• ChemBase ID: 290799
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: O=C(OC)c1cncc(c2ccc(F)cc2)c1
• Canonical SMILES: COC(=O)c1cncc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO2/c1-17-13(16)11-6-10(7-15-8-11)9-2-4-12(14)5-3-9/h2-8H,1H3
• InChIKey: RKCFLSMVFNQWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
• Synonyms: Methyl 5-(4-fluorophenyl)nicotinate

Database IDs

• CAS Number: 893734-77-5
• PubChem SID: 180676330
• PubChem CID: 22743456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5480425
• LogD (pH = 7.4): 2.548966
• Log P: 2.5489776
• Molar Refractivity: 61.279 cm^3
• Polarizability: 24.445513 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%