methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 291490
• Molecular Formular: C11H7ClFNO3
• Molecular Mass: 255.6295832
• Monoisotopic Mass: 255.00984899
• SMILES: O=C(c1nc2c(F)c(Cl)ccc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(F)c(cc2)Cl
• InChI: InChI=1S/C11H7ClFNO3/c1-17-11(16)7-4-8(15)5-2-3-6(12)9(13)10(5)14-7/h2-4H,1H3,(H,14,15)
• InChIKey: QNQCGOHVBPQXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate
• Synonyms: Methyl 7-chloro-8-fluoro-4-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 1150164-88-7
• MDL Number: MFCD12026032
• PubChem SID: 180677021
• PubChem CID: 46739363

CALCULATED PROPERTIES

• Acid pKa: 9.814796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7633884
• LogD (pH = 7.4): 2.7617738
• Log P: 2.7634091
• Molar Refractivity: 58.6347 cm^3
• Polarizability: 23.62812 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%