2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 79129
• Molecular Formular: C19H16ClN3O2
• Molecular Mass: 353.80224
• Monoisotopic Mass: 353.09310445
• SMILES: N(c1cnc(cc1)Oc1cccc(c1C)C)C(=O)c1cccnc1Cl
• Canonical SMILES: Cc1c(cccc1C)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-12-5-3-7-16(13(12)2)25-17-9-8-14(11-22-17)23-19(24)15-6-4-10-21-18(15)20/h3-11H,1-2H3,(H,23,24)
• InChIKey: RFBZJWCILQKDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]nicotinamide

Database IDs

• MDL Number: MFCD00177822
• PubChem SID: 162043892
• PubChem CID: 2774726

CALCULATED PROPERTIES

• Acid pKa: 10.029482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.575566
• LogD (pH = 7.4): 4.5746264
• Log P: 4.575595
• Molar Refractivity: 99.7805 cm^3
• Polarizability: 36.95367 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant