methyl 4,7-dichloro-8-methylquinoline-2-carboxylate

• ChemBase ID: 291494
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: O=C(c1nc2c(C)c(Cl)ccc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C12H9Cl2NO2/c1-6-8(13)4-3-7-9(14)5-10(12(16)17-2)15-11(6)7/h3-5H,1-2H3
• InChIKey: YCODGLFIKPZDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,7-dichloro-8-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4,7-dichloro-8-methylquinoline-2-carboxylate
• Synonyms: Methyl 4,7-dichloro-8-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-64-6
• MDL Number: MFCD11855878
• PubChem SID: 180677025
• PubChem CID: 46739208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0417376
• LogD (pH = 7.4): 4.0417385
• Log P: 4.0417385
• Molar Refractivity: 66.2834 cm^3
• Polarizability: 26.900042 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%