ethyl 4-chloro-8-fluoroquinoline-3-carboxylate

• ChemBase ID: 123005
• Molecular Formular: C12H9ClFNO2
• Molecular Mass: 253.6567632
• Monoisotopic Mass: 253.03058443
• SMILES: c1(c(c2c(nc1)c(F)ccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2F
• InChI: InChI=1S/C12H9ClFNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
• InChIKey: RZBUGOGXQRAHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56824-90-9
• MDL Number: MFCD00173364
• PubChem SID: 162217358
• PubChem CID: 1479093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2379317
• LogD (pH = 7.4): 3.237932
• Log P: 3.237932
• Molar Refractivity: 61.7744 cm^3
• Polarizability: 24.7962 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.133

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%