2-(4-chlorophenoxy)pyridine-3-carboxamide

• ChemBase ID: 79256
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: n1cccc(c1Oc1ccc(cc1)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)17-12-10(11(14)16)2-1-7-15-12/h1-7H,(H2,14,16)
• InChIKey: CBSIEDJQUZNDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-chlorophenoxy)pyridine-3-carboxamide
• Synonyms: 2-(4-Chlorophenoxy)pyridine-3-carboxamide; 2-(4-Chlorophenoxy)nicotinamide

Database IDs

• CAS Number: 175135-80-5
• MDL Number: MFCD00052120
• PubChem SID: 162044019
• PubChem CID: 2774902

CALCULATED PROPERTIES

• Acid pKa: 12.485109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.304996
• LogD (pH = 7.4): 2.3050063
• Log P: 2.3050032
• Molar Refractivity: 64.3386 cm^3
• Polarizability: 24.488773 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant