ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate

• ChemBase ID: 239594
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(c(c2c(nc1)cc(cc2C)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(C)cc(c2)C
• InChI: InChI=1S/C14H14ClNO2/c1-4-18-14(17)10-7-16-11-6-8(2)5-9(3)12(11)13(10)15/h5-7H,4H2,1-3H3
• InChIKey: VTIBBHSQWPMQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate; 4-Chloro-5,7-dimethylquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate; 4-氯-5,7-二甲基喹啉-3-甲酸乙酯

Database IDs

• CAS Number: 338954-49-7
• MDL Number: MFCD00173354
• PubChem SID: 164295504
• PubChem CID: 1479090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1210847
• LogD (pH = 7.4): 4.1220603
• Log P: 4.1220727
• Molar Refractivity: 71.6404 cm^3
• Polarizability: 28.626516 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.98

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%