ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate

• ChemBase ID: 300396
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: Clc1c(cnc2ccc(cc12)OCC)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(Cl)c(cn2)C(=O)OCC
• InChI: InChI=1S/C14H14ClNO3/c1-3-18-9-5-6-12-10(7-9)13(15)11(8-16-12)14(17)19-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: SSOGSEBLCQKKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate
• Synonyms: 4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 112190-03-1
• MDL Number: MFCD02166834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2942011
• LogD (pH = 7.4): 3.2943647
• Log P: 3.2943668
• Molar Refractivity: 72.7698 cm^3
• Polarizability: 29.46037 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• 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%