ethyl 4-chloro-6-methylquinoline-3-carboxylate

• ChemBase ID: 278657
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(c2c(nc1)ccc(c2)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)C
• InChI: InChI=1S/C13H12ClNO2/c1-3-17-13(16)10-7-15-11-5-4-8(2)6-9(11)12(10)14/h4-7H,3H2,1-2H3
• InChIKey: GSIDXMVQPNWNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56824-87-4
• MDL Number: MFCD00173357
• PubChem SID: 164334567
• PubChem CID: 1479091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6084661
• LogD (pH = 7.4): 3.608649
• Log P: 3.6086514
• Molar Refractivity: 66.5992 cm^3
• Polarizability: 26.861712 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.481

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%