6-chloro-5-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-2-carboxamide

• ChemBase ID: 65615
• Molecular Formular: C13H18ClN3O3
• Molecular Mass: 299.75332
• Monoisotopic Mass: 299.10366913
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1ccc(c(n1)Cl)NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C13H18ClN3O3/c1-13(2,3)12(19)16-8-6-7-9(15-10(8)14)11(18)17(4)20-5/h6-7H,1-5H3,(H,16,19)
• InChIKey: JDYMMKFLTXMPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-5-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-2-carboxamide
• Synonyms: 6-Chloro-N-methoxy-N-methyl-5-pivalamidopicolinamide

Database IDs

• MDL Number: MFCD20486992
• PubChem SID: 162031354
• PubChem CID: 71299113

CALCULATED PROPERTIES

• Acid pKa: 11.420546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4519873
• LogD (pH = 7.4): 2.4519484
• Log P: 2.4519877
• Molar Refractivity: 78.1826 cm^3
• Polarizability: 29.09078 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false