2-chloro-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide

• ChemBase ID: 48532
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(C(=O)N(CCO)C)c(nccc1)Cl
• Canonical SMILES: CN(C(=O)c1cccnc1Cl)CCO
• InChI: InChI=1S/C9H11ClN2O2/c1-12(5-6-13)9(14)7-3-2-4-11-8(7)10/h2-4,13H,5-6H2,1H3
• InChIKey: RVMLVLUNQYQFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(2-hydroxyethyl)-N-methylnicotinamide

Database IDs

• MDL Number: MFCD12811677
• PubChem SID: 162053295
• PubChem CID: 53409116

CALCULATED PROPERTIES

• Acid pKa: 15.574231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18768437
• LogD (pH = 7.4): 0.18768564
• Log P: 0.18768565
• Molar Refractivity: 54.9313 cm^3
• Polarizability: 20.433947 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false