ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate

• ChemBase ID: 278752
• Molecular Formular: C13H11ClFNO2
• Molecular Mass: 267.6833432
• Monoisotopic Mass: 267.0462345
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)F)C)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)F
• InChI: InChI=1S/C13H11ClFNO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(15)5-9(12)11(10)14/h4-6H,3H2,1-2H3
• InChIKey: BWLFRHZFOXGIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD11522696
• PubChem SID: 164334662
• PubChem CID: 28371998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7513342
• LogD (pH = 7.4): 3.7513533
• Log P: 3.7513535
• Molar Refractivity: 66.8156 cm^3
• Polarizability: 26.547634 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.632

Product Information

• Purity: 95%