ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate

• ChemBase ID: 278665
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)C)C)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)C
• InChI: InChI=1S/C14H14ClNO2/c1-4-18-14(17)11-7-16-13-9(3)5-8(2)6-10(13)12(11)15/h5-7H,4H2,1-3H3
• InChIKey: QOCJKSWVYYUBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate; 4-Chloro-6,8-dimethylquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate; 4-氯-6,8-二甲基喹啉-3-甲酸乙酯

Database IDs

• CAS Number: 31602-09-2
• MDL Number: MFCD00173394
• PubChem SID: 164334575
• PubChem CID: 3352918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1218777
• LogD (pH = 7.4): 4.1220703
• Log P: 4.1220727
• Molar Refractivity: 71.6404 cm^3
• Polarizability: 28.624659 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.98

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%