methyl 4-chloro-6-acetamidoquinoline-2-carboxylate

• ChemBase ID: 290472
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: O=C(c1nc2ccc(NC(=O)C)cc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C13H11ClN2O3/c1-7(17)15-8-3-4-11-9(5-8)10(14)6-12(16-11)13(18)19-2/h3-6H,1-2H3,(H,15,17)
• InChIKey: MJEXZIPIXRWVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-acetamidoquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-acetamidoquinoline-2-carboxylate
• Synonyms: Methyl 6-acetamido-4-chloroquinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-95-3
• PubChem SID: 180676003
• PubChem CID: 46739329

CALCULATED PROPERTIES

• Acid pKa: 14.158806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1619778
• LogD (pH = 7.4): 2.1619828
• Log P: 2.1619828
• Molar Refractivity: 71.3004 cm^3
• Polarizability: 28.147635 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%