2-(3,4-dihydroxyphenyl)-7-fluoro-3-hydroxy-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 63995
• Molecular Formular: C16H12FNO4
• Molecular Mass: 301.2691832
• Monoisotopic Mass: 301.07503609
• SMILES: Oc1c(cc(cc1)c1n(c2c(c(=O)c1O)ccc(c2)F)C)O
• Canonical SMILES: Fc1ccc2c(c1)n(C)c(c(c2=O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H12FNO4/c1-18-11-7-9(17)3-4-10(11)15(21)16(22)14(18)8-2-5-12(19)13(20)6-8/h2-7,19-20,22H,1H3
• InChIKey: CVRIRXXIRXCNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-7-fluoro-3-hydroxy-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-7-fluoro-3-hydroxy-1-methylquinolin-4-one
• Synonyms: 2-(3,4-Dihydroxyphenyl)-7-fluoro-3-hydroxy-1-methylquinolin-4(1H)-one

Database IDs

• CAS Number: 1313739-02-4
• MDL Number: MFCD19443933
• PubChem SID: 162029734
• PubChem CID: 66521716

CALCULATED PROPERTIES

• Acid pKa: 7.786725
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3699732
• LogD (pH = 7.4): 2.224288
• Log P: 2.3725138
• Molar Refractivity: 81.0822 cm^3
• Polarizability: 29.12472 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%