3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid potassium

• ChemBase ID: 132508
• Molecular Formular: C16H13F3KO9
• Molecular Mass: 445.3625296
• Monoisotopic Mass: 445.01487334
• SMILES: c1cc2c(cc(=O)oc2cc1OC1C(C(C(C(O1)C(=O)O)O)O)O)C(F)(F)F.[K]
• Canonical SMILES: OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)C(C(C1O)O)O.[K]
• InChI: InChI=1S/C16H13F3O9.K/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25;/h1-4,10-13,15,21-23H,(H,24,25)
• InChIKey: WJDSTCFAMAOWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid potassium
• IUPAC Traditional name: 3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy}oxane-2-carboxylic acid potassium
• Synonyms: 4-Trifluoromethyl-7-hydroxycoumarin glucuronide; 4-Trifluoromethylumbelliferyl glucuronide potassium salt

Database IDs

• CAS Number: 143547-78-8
• MDL Number: MFCD00132981
• PubChem SID: 24900374; 162226785
• PubChem CID: 16220043

CALCULATED PROPERTIES

• Acid pKa: 2.9290667
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.3309457
• LogD (pH = 7.4): -3.2866142
• Log P: 0.19582243
• Molar Refractivity: 80.7558 cm^3
• Polarizability: 31.53167 Å^3
• Polar Surface Area: 142.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC)