ethyl 4-chloro-5,8-dimethoxyquinoline-3-carboxylate

• ChemBase ID: 263525
• Molecular Formular: C14H14ClNO4
• Molecular Mass: 295.71826
• Monoisotopic Mass: 295.06113561
• SMILES: c12c(c(C(=O)OCC)cnc1c(ccc2OC)OC)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(OC)ccc2OC
• InChI: InChI=1S/C14H14ClNO4/c1-4-20-14(17)8-7-16-13-10(19-3)6-5-9(18-2)11(13)12(8)15/h5-7H,4H2,1-3H3
• InChIKey: IJDXCOWIANNOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5,8-dimethoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5,8-dimethoxyquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-5,8-dimethoxyquinoline-3-carboxylate; 4-Chloro-5,8-dimethoxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-5,8-dimethoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 77156-82-2
• MDL Number: MFCD09936364
• PubChem SID: 164319435
• PubChem CID: 224414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.779877
• LogD (pH = 7.4): 2.7798874
• Log P: 2.7798874
• Molar Refractivity: 74.4844 cm^3
• Polarizability: 30.168016 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.442

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-P501A

Product Information

• Purity: 95%; 97%