4-chloropyridine-2-carboxamide

• ChemBase ID: 16342
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1cnc(cc1Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C6H5ClN2O/c7-4-1-2-9-5(3-4)6(8)10/h1-3H,(H2,8,10)
• InChIKey: XIHHOUUTBZSYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carboxamide
• IUPAC Traditional name: 4-chloropyridine-2-carboxamide
• Synonyms: 4-Chloro-pyridine-2-carboxylic acid amide; 4-chloropyridine-2-carboxamide; 4-Chloropicolinamide; 4-Chloropyridine-2-carboxamide 98%; 4-Chloro-pyridine-2-carboxylic acid amide

Database IDs

• CAS Number: 99586-65-9
• MDL Number: MFCD01085339
• PubChem SID: 160979649
• PubChem CID: 303543

CALCULATED PROPERTIES

• Acid pKa: 13.712199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5961068
• LogD (pH = 7.4): 0.59610885
• Log P: 0.5961087
• Molar Refractivity: 37.4123 cm^3
• Polarizability: 14.221695 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C; 160-163°C; 161.8°C
• Hydrophobicity(logP): 0.925

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H5ClN2O

DETAILS

Sigma Aldrich - ADE000335

Other Notes
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