ethyl 4-chloro-6-methoxyquinoline-3-carboxylate

• ChemBase ID: 239603
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)OC
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14/h4-7H,3H2,1-2H3
• InChIKey: QURGQUFEJWWDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22931-71-1
• MDL Number: MFCD00173417
• PubChem SID: 164295513
• PubChem CID: 304558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9373918
• LogD (pH = 7.4): 2.9375567
• Log P: 2.937559
• Molar Refractivity: 68.0212 cm^3
• Polarizability: 27.621714 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C
• Hydrophobicity(logP): 3.196

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%