N-phenylpyridine-3-carboxamide

• ChemBase ID: 145954
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1ccc(cc1)NC(=O)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)
• InChIKey: NYQXIOZBHWFCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: nicotinanilide
• Synonyms: N-Phenyl-3-pyridinecarboxamide; Nicotinanilide; Pyridine-3-carboxanilide; 3-Phenylaminocarbonylpyridine; N-Phenylnicotinamide; NSC 108206; Nicotinic Anilide; N-苯基-3-吡啶甲酰胺; 烟酰苯胺

Database IDs

• CAS Number: 1752-96-1
• EC Number: 217-138-4
• MDL Number: MFCD00023572
• Beilstein Number: 142066
• PubChem SID: 24868977; 162240154
• PubChem CID: 74463

CALCULATED PROPERTIES

• Acid pKa: 13.191098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8435148
• LogD (pH = 7.4): 1.8474076
• Log P: 1.8474582
• Molar Refractivity: 59.4346 cm^3
• Polarizability: 22.040466 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 114-118 °C(lit.); 119-120°C; 122-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H10N2O

DETAILS

Sigma Aldrich - 454826

Packaging
5 g in glass bottle