ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate

• ChemBase ID: 264231
• Molecular Formular: C13H11BrClNO2
• Molecular Mass: 328.58894
• Monoisotopic Mass: 326.96616828
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)Br)C)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)Br
• InChI: InChI=1S/C13H11BrClNO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(14)5-9(12)11(10)15/h4-6H,3H2,1-2H3
• InChIKey: GUZLBLXLNXZMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate
• Synonyms: ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD09933645
• PubChem SID: 164320141
• PubChem CID: 24695094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3773866
• LogD (pH = 7.4): 4.3774037
• Log P: 4.377404
• Molar Refractivity: 74.222 cm^3
• Polarizability: 29.651207 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 4.352

Product Information

• Purity: 95%