N-(pyridin-4-yl)benzamide

• ChemBase ID: 87634
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1ccc(cc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccncc1
• InChI: InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-9H,(H,13,14,15)
• InChIKey: PNWVOLKZHJEWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: N-(pyridin-4-yl)benzamide
• Synonyms: 4-(Benzoylamino)pyridine; N-(Pyridin-4-yl)benzamide; N1-(4-pyridyl)benzamide

Database IDs

• CAS Number: 5221-44-3
• MDL Number: MFCD00160355
• PubChem SID: 162074674
• PubChem CID: 78893

CALCULATED PROPERTIES

• Acid pKa: 10.7249775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.538404
• LogD (pH = 7.4): 1.8405017
• Log P: 1.8474582
• Molar Refractivity: 59.4346 cm^3
• Polarizability: 22.03734 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-211°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%