methyl 4-chloro-6-fluoroquinoline-2-carboxylate

• ChemBase ID: 287800
• Molecular Formular: C11H7ClFNO2
• Molecular Mass: 239.6301832
• Monoisotopic Mass: 239.01493437
• SMILES: O=C(c1nc2ccc(F)cc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C11H7ClFNO2/c1-16-11(15)10-5-8(12)7-4-6(13)2-3-9(7)14-10/h2-5H,1H3
• InChIKey: CXAWNDWONHOZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-fluoroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-fluoroquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-6-fluoroquinoline-2-carboxylate

Database IDs

• CAS Number: 301823-61-0
• MDL Number: MFCD11855884
• PubChem SID: 180673331
• PubChem CID: 46739216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0669737
• LogD (pH = 7.4): 3.0669744
• Log P: 3.0669744
• Molar Refractivity: 56.6538 cm^3
• Polarizability: 22.94873 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%