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

• ChemBase ID: 49536
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(C(=O)NCCCO)c(nccc1)Cl
• Canonical SMILES: OCCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C9H11ClN2O2/c10-8-7(3-1-4-11-8)9(14)12-5-2-6-13/h1,3-4,13H,2,5-6H2,(H,12,14)
• InChIKey: ZOLCZCIDLRCTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12776304
• PubChem SID: 162054299
• PubChem CID: 53409120

CALCULATED PROPERTIES

• Acid pKa: 12.62322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023967966
• LogD (pH = 7.4): 0.02396701
• Log P: 0.02396933
• Molar Refractivity: 54.9 cm^3
• Polarizability: 20.434046 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false