2-chloro-N-(2-methoxyethyl)pyridine-3-carboxamide

• ChemBase ID: 49510
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(C(=O)NCCOC)c(nccc1)Cl
• Canonical SMILES: COCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C9H11ClN2O2/c1-14-6-5-12-9(13)7-3-2-4-11-8(7)10/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: CMFINLXQMMCABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03398036
• PubChem SID: 162054273
• PubChem CID: 4118883

CALCULATED PROPERTIES

• Acid pKa: 12.592858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60713476
• LogD (pH = 7.4): 0.6071336
• Log P: 0.6071361
• Molar Refractivity: 54.7858 cm^3
• Polarizability: 20.502436 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false