ethyl 4-chloro-6-(hydroxymethyl)-8-methoxyquinoline-3-carboxylate

• ChemBase ID: 300318
• Molecular Formular: C14H14ClNO4
• Molecular Mass: 295.71826
• Monoisotopic Mass: 295.06113561
• SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2OC)CO
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2OC)CO
• InChI: InChI=1S/C14H14ClNO4/c1-3-20-14(18)10-6-16-13-9(12(10)15)4-8(7-17)5-11(13)19-2/h4-6,17H,3,7H2,1-2H3
• InChIKey: KVIBFASYRUYVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-(hydroxymethyl)-8-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-(hydroxymethyl)-8-methoxyquinoline-3-carboxylate
• Synonyms: 4-Chloro-6,8-dimethoxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-6,8-dimethoxyquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD09937855

CALCULATED PROPERTIES

• Acid pKa: 14.765482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1702065
• LogD (pH = 7.4): 2.170209
• Log P: 2.170209
• Molar Refractivity: 74.8371 cm^3
• Polarizability: 30.099813 Å^3
• Polar Surface Area: 68.65 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%