methyl 3-(4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate

• ChemBase ID: 134319
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO4/c1-20-10(18)9(16-11(19)12(13,14)15)6-7-2-4-8(17)5-3-7/h2-5,9,17H,6H2,1H3,(H,16,19)
• InChIKey: RPUGHMMKNNBUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate
• Synonyms: N-Trifluoroacetyl-L-tyrosine methyl ester

Database IDs

• CAS Number: 1604-54-2
• MDL Number: MFCD00056680
• PubChem SID: 24900349; 162228596
• PubChem CID: 4152224

CALCULATED PROPERTIES

• Acid pKa: 5.098247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4340903
• LogD (pH = 7.4): 0.9429013
• Log P: 1.871119
• Molar Refractivity: 62.3203 cm^3
• Polarizability: 23.52544 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (TLC)