methyl 3-[(4-fluorophenyl)carbamoyl]pyridine-4-carboxylate

• ChemBase ID: 100666
• Molecular Formular: C14H11FN2O3
• Molecular Mass: 274.2471432
• Monoisotopic Mass: 274.07537044
• SMILES: n1cc(c(cc1)C(=O)OC)C(=O)Nc1ccc(cc1)F
• Canonical SMILES: COC(=O)c1ccncc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H11FN2O3/c1-20-14(19)11-6-7-16-8-12(11)13(18)17-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,17,18)
• InChIKey: DJQFWZZEDRTVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-fluorophenyl)carbamoyl]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-[(4-fluorophenyl)carbamoyl]pyridine-4-carboxylate
• Synonyms: Methyl 3-[4-(fluoroanilino)carbonyl]isonicotinate 97%

Database IDs

• MDL Number: MFCD00975061
• PubChem SID: 162086738
• PubChem CID: 2775372

CALCULATED PROPERTIES

• Acid pKa: 10.351543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9934659
• LogD (pH = 7.4): 1.993174
• Log P: 1.9936371
• Molar Refractivity: 71.6763 cm^3
• Polarizability: 26.200125 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant