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

• ChemBase ID: 49381
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(C(=O)NCCO)c(nccc1)Cl
• Canonical SMILES: OCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C8H9ClN2O2/c9-7-6(2-1-3-10-7)8(13)11-4-5-12/h1-3,12H,4-5H2,(H,11,13)
• InChIKey: GZBNXYQZRKROLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12776085
• PubChem SID: 162054144
• PubChem CID: 53409117

CALCULATED PROPERTIES

• Acid pKa: 12.592544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03599175
• LogD (pH = 7.4): -0.035992898
• Log P: -0.03599041
• Molar Refractivity: 50.0346 cm^3
• Polarizability: 18.611526 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false