2-chloro-3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide

• ChemBase ID: 236942
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: C(C(=O)Nc1cnccc1)(C(=O)c1ccccc1)Cl
• Canonical SMILES: O=C(C(C(=O)c1ccccc1)Cl)Nc1cccnc1
• InChI: InChI=1S/C14H11ClN2O2/c15-12(13(18)10-5-2-1-3-6-10)14(19)17-11-7-4-8-16-9-11/h1-9,12H,(H,17,19)
• InChIKey: MPVKZBIYTCUWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 2-chloro-3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide
• Synonyms: 2-chloro-3-oxo-3-phenyl-N-pyridin-3-ylpropanamide

Database IDs

• MDL Number: MFCD01911685
• PubChem SID: 164292852
• PubChem CID: 4995912

CALCULATED PROPERTIES

• Acid pKa: 9.787348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2510803
• LogD (pH = 7.4): 2.2770393
• Log P: 2.2791846
• Molar Refractivity: 73.3145 cm^3
• Polarizability: 27.641361 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%