4-chloro-N-ethylpyridine-2-carboxamide

• ChemBase ID: 258958
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(c1cc(ccn1)Cl)NCC
• Canonical SMILES: CCNC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C8H9ClN2O/c1-2-10-8(12)7-5-6(9)3-4-11-7/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: KBQBJOVQVQXLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-ethylpyridine-2-carboxamide
• Synonyms: 4-chloro-N-ethylpyridine-2-carboxamide; 4-Chloro-N-ethylpicolinamide

Database IDs

• CAS Number: 604813-07-2
• MDL Number: MFCD08705738
• PubChem SID: 164314868
• PubChem CID: 22832131

CALCULATED PROPERTIES

• Acid pKa: 14.182086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.176591
• LogD (pH = 7.4): 1.1765926
• Log P: 1.1765927
• Molar Refractivity: 47.0576 cm^3
• Polarizability: 17.86942 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%; 95+%