ethyl 4-chloro-8-methylquinoline-3-carboxylate

• ChemBase ID: 278660
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(c2c(nc1)c(ccc2)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2C
• InChI: InChI=1S/C13H12ClNO2/c1-3-17-13(16)10-7-15-12-8(2)5-4-6-9(12)11(10)14/h4-7H,3H2,1-2H3
• InChIKey: PGGVUZUNDXCMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37041-32-0
• MDL Number: MFCD00173399
• PubChem SID: 164334570
• PubChem CID: 4322423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6085103
• LogD (pH = 7.4): 3.6086497
• Log P: 3.6086514
• Molar Refractivity: 66.5992 cm^3
• Polarizability: 26.86283 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%