2-(3-chlorophenoxy)pyridine-3-carboxamide

• ChemBase ID: 36946
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1cnc(c(c1)C(=O)N)Oc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C12H9ClN2O2/c13-8-3-1-4-9(7-8)17-12-10(11(14)16)5-2-6-15-12/h1-7H,(H2,14,16)
• InChIKey: CZSWNYIDVFMMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(3-chlorophenoxy)pyridine-3-carboxamide
• Synonyms: 2-(3-Chlorophenoxy)nicotinamide

Database IDs

• MDL Number: MFCD02325548
• PubChem SID: 161000253
• PubChem CID: 1211466

CALCULATED PROPERTIES

• Acid pKa: 12.484357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3049963
• LogD (pH = 7.4): 2.3050063
• Log P: 2.3050032
• Molar Refractivity: 64.3386 cm^3
• Polarizability: 24.496298 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false