methyl 4-hydroxy-3-methoxy-5-(trifluoromethyl)benzoate

• ChemBase ID: 179007
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: c1(c(cc(cc1OC)C(=O)OC)C(F)(F)F)O
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C10H9F3O4/c1-16-7-4-5(9(15)17-2)3-6(8(7)14)10(11,12)13/h3-4,14H,1-2H3
• InChIKey: HWJGXXCOCSGOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-methoxy-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-methoxy-5-(trifluoromethyl)benzoate
• Synonyms: 4-Hydroxy-3-methoxy-5-(trifluoromethyl)benzoic Acid Methyl Ester; 3-Trifluoromethyl-4-hydroxy-5-methoxy Methyl Benzoate

Database IDs

• CAS Number: 883241-39-2
• PubChem SID: 164234917
• PubChem CID: 29987745

CALCULATED PROPERTIES

• Acid pKa: 7.913759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.391678
• LogD (pH = 7.4): 2.2784774
• Log P: 2.3933346
• Molar Refractivity: 52.5011 cm^3
• Polarizability: 19.31078 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791280

An ester derivative having MTP inhibitory effects, and pharmaceutical use thereof.

REFERENCES

• Axelrod, J., et al.: J. Biol. Chem., 233, 702 (1958)
• Guldberg, H.C., et al.: Pharmacol. Rev., 27, 135 (1958)
• Nissinen, E., et al.: Biochem. Pharmacol., 33, 3105 (1958)