2-chloro-N-ethyl-N-(2-hydroxyethyl)pyridine-3-carboxamide

• ChemBase ID: 48536
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(C(=O)N(CCO)CC)c(nccc1)Cl
• Canonical SMILES: OCCN(C(=O)c1cccnc1Cl)CC
• InChI: InChI=1S/C10H13ClN2O2/c1-2-13(6-7-14)10(15)8-4-3-5-12-9(8)11/h3-5,14H,2,6-7H2,1H3
• InChIKey: VXGAQPOFTIXJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-ethyl-N-(2-hydroxyethyl)nicotinamide

Database IDs

• MDL Number: MFCD12811876
• PubChem SID: 162053299
• PubChem CID: 53409124

CALCULATED PROPERTIES

• Acid pKa: 15.573658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5444923
• LogD (pH = 7.4): 0.5444936
• Log P: 0.5444936
• Molar Refractivity: 59.6799 cm^3
• Polarizability: 22.25971 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false