methyl 4-chloro-2-methylquinoline-3-carboxylate

• ChemBase ID: 815685
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1c(C)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C12H10ClNO2/c1-7-10(12(15)16-2)11(13)8-5-3-4-6-9(8)14-7/h3-6H,1-2H3
• InChIKey: ISRJCWLLGCDNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: methyl 4-chloro-2-methylquinoline-3-carboxylate
• Synonyms: methyl 4-chloro-2-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 50593-08-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8685446
• LogD (pH = 7.4): 2.8697765
• Log P: 2.8697922
• Molar Refractivity: 61.4009 cm^3
• Polarizability: 25.022356 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%