ethyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate

• ChemBase ID: 263583
• Molecular Formular: C14H13Cl2NO4
• Molecular Mass: 330.16332
• Monoisotopic Mass: 329.02216326
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2OC)Cl)OC)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(OC)c(cc2OC)Cl
• InChI: InChI=1S/C14H13Cl2NO4/c1-4-21-14(18)7-6-17-12-9(19-2)5-8(15)13(20-3)10(12)11(7)16/h5-6H,4H2,1-3H3
• InChIKey: HZJRJIATNKPYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate
• Synonyms: ethyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD13196125
• PubChem SID: 164319493
• PubChem CID: 29562145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3839304
• LogD (pH = 7.4): 3.383932
• Log P: 3.383932
• Molar Refractivity: 79.2892 cm^3
• Polarizability: 32.10349 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.931

Product Information

• Purity: 95%