6-chloro-N-ethylpyridine-3-carboxamide

• ChemBase ID: 57297
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(C(=O)NCC)cnc(cc1)Cl
• Canonical SMILES: CCNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-2-10-8(12)6-3-4-7(9)11-5-6/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: MKHJZQVGILNDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-ethylpyridine-3-carboxamide
• Synonyms: 6-chloro-N-ethylpyridine-3-carboxamide; 6-Chloro-N-ethylnicotinamide

Database IDs

• CAS Number: 54864-84-5
• MDL Number: MFCD00661428
• PubChem SID: 162062060
• PubChem CID: 819370

CALCULATED PROPERTIES

• Acid pKa: 13.782763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0109189
• LogD (pH = 7.4): 1.0109193
• Log P: 1.0109196
• Molar Refractivity: 48.4909 cm^3
• Polarizability: 17.923183 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%