methyl 3-chloro-6-acetamidopyridine-2-carboxylate

• ChemBase ID: 290784
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: O=C(OC)c1nc(NC(=O)C)ccc1Cl
• Canonical SMILES: COC(=O)c1nc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C9H9ClN2O3/c1-5(13)11-7-4-3-6(10)8(12-7)9(14)15-2/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: ZLSOQQFPAKOPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-6-acetamidopyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-6-acetamidopyridine-2-carboxylate
• Synonyms: Methyl 6-acetamido-3-chloropicolinate

Database IDs

• CAS Number: 1242336-62-4
• PubChem SID: 180676315
• PubChem CID: 53217396

CALCULATED PROPERTIES

• Acid pKa: 12.096262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3811126
• LogD (pH = 7.4): 1.381105
• Log P: 1.3811133
• Molar Refractivity: 55.5357 cm^3
• Polarizability: 20.77943 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%