bis(2-chloro-6-ethyl-5-methylpyridine-3-carboxamide) hydrate

• ChemBase ID: 84238
• Molecular Formular: C18H24Cl2N4O3
• Molecular Mass: 415.31416
• Monoisotopic Mass: 414.12254601
• SMILES: O.CCc1c(C)cc(C(=O)N)c(Cl)n1.CCc1c(C)cc(C(=O)N)c(Cl)n1
• Canonical SMILES: CCc1nc(Cl)c(cc1C)C(=O)N.CCc1nc(Cl)c(cc1C)C(=O)N.O
• InChI: InChI=1S/2C9H11ClN2O.H2O/c2*1-3-7-5(2)4-6(9(11)13)8(10)12-7;/h2*4H,3H2,1-2H3,(H2,11,13);1H2
• InChIKey: VXZSYJDEALPXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloro-6-ethyl-5-methylpyridine-3-carboxamide) hydrate
• IUPAC Traditional name: bis(2-chloro-6-ethyl-5-methylpyridine-3-carboxamide) hydrate
• Synonyms: 2-Chloro-6-ethyl-5-methylnicotinamide hemihydrate

Database IDs

• MDL Number: MFCD00663257
• PubChem SID: 162071354
• PubChem CID: 2781715

CALCULATED PROPERTIES

• Acid pKa: 12.513652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7757498
• LogD (pH = 7.4): 1.7757658
• Log P: 1.7757629
• Molar Refractivity: 53.1052 cm^3
• Polarizability: 19.615662 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true