ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate

• ChemBase ID: 123717
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N(C)C)cccc2Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-4-19-14(18)10-8-16-12-9(13(10)17(2)3)6-5-7-11(12)15/h5-8H,4H2,1-3H3
• InChIKey: TYRVDQNVAONGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate
• Synonyms: ethyl 8-chloro-4-(dimethylamino)quinoline-3-carboxylate

Database IDs

• PubChem SID: 162218070
• PubChem CID: 35767023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0969195
• LogD (pH = 7.4): 3.2017395
• Log P: 3.203274
• Molar Refractivity: 75.9866 cm^3
• Polarizability: 29.910149 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true