4-chloro-N-phenylpyridine-2-carboxamide

• ChemBase ID: 50544
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: c1cnc(cc1Cl)C(=O)Nc1ccccc1
• Canonical SMILES: Clc1ccnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H9ClN2O/c13-9-6-7-14-11(8-9)12(16)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: OXCAWSPZTRRBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-phenylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-phenylpyridine-2-carboxamide
• Synonyms: 4-Chloro-N-phenylpicolinamide; 4-Chloro-N-phenylpicolinamide

Database IDs

• CAS Number: 133928-61-7
• MDL Number: MFCD08523032
• PubChem SID: 162055307
• PubChem CID: 270420

CALCULATED PROPERTIES

• Acid pKa: 12.206375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8373528
• LogD (pH = 7.4): 2.8373468
• Log P: 2.8373532
• Molar Refractivity: 63.8674 cm^3
• Polarizability: 23.920273 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9ClN2O

DETAILS

Sigma Aldrich - ADE000729

Other Notes
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