methyl 4-chloro-7,8-dimethylquinoline-2-carboxylate

• ChemBase ID: 291489
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: O=C(c1nc2c(C)c(C)ccc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C13H12ClNO2/c1-7-4-5-9-10(14)6-11(13(16)17-3)15-12(9)8(7)2/h4-6H,1-3H3
• InChIKey: VZYCKZKXAVZPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-7,8-dimethylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-7,8-dimethylquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-7,8-dimethylquinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-70-4
• MDL Number: MFCD11855885
• PubChem SID: 180677020
• PubChem CID: 46739217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9511023
• LogD (pH = 7.4): 3.9511151
• Log P: 3.9511151
• Molar Refractivity: 66.5198 cm^3
• Polarizability: 26.77174 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%