N-(4-amino-2-methoxyphenyl)-4-chloropyridine-2-carboxamide

• ChemBase ID: 45604
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)c1cc(ccn1)Cl
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1nccc(c1)Cl
• InChI: InChI=1S/C13H12ClN3O2/c1-19-12-7-9(15)2-3-10(12)17-13(18)11-6-8(14)4-5-16-11/h2-7H,15H2,1H3,(H,17,18)
• InChIKey: HEPZFZPJVFGNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)-4-chloropyridine-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)-4-chloropyridine-2-carboxamide
• Synonyms: N-(4-Amino-2-methoxyphenyl)-4-chloro-2-pyridinecarboxamide

Database IDs

• MDL Number: MFCD13559664
• PubChem SID: 162050367
• PubChem CID: 53410708

CALCULATED PROPERTIES

• Acid pKa: 10.778362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8481694
• LogD (pH = 7.4): 1.8505504
• Log P: 1.8507559
• Molar Refractivity: 75.031 cm^3
• Polarizability: 27.611353 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false