ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate

• ChemBase ID: 300706
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: CCOC(=O)c1cnc2c(cc(cc2c1Cl)Cl)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)Cl
• InChI: InChI=1S/C13H11Cl2NO2/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: DHCZSIOJQCTCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate
• Synonyms: 4,6-Dichloro-8-methylquinoline-3-carboxylic acid ethyl ester; Ethyl 4,6-dichloro-8-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 338954-50-0
• MDL Number: MFCD00173360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.212679
• LogD (pH = 7.4): 4.212696
• Log P: 4.212696
• Molar Refractivity: 71.404 cm^3
• Polarizability: 28.742966 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%