2-aminobut-3-enoic acid; trifluoroacetic acid

• ChemBase ID: 131687
• Molecular Formular: C6H8F3NO4
• Molecular Mass: 215.1272296
• Monoisotopic Mass: 215.0405424
• SMILES: C=CC(C(=O)O)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.C=CC(C(=O)O)N
• InChI: InChI=1S/C4H7NO2.C2HF3O2/c1-2-3(5)4(6)7;3-2(4,5)1(6)7/h2-3H,1,5H2,(H,6,7);(H,6,7)
• InChIKey: YZFXKHFWTCLCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobut-3-enoic acid; trifluoroacetic acid
• IUPAC Traditional name: D,L-vinylglycine; trifluoroacetic acid
• Synonyms: 2-Amino-3-butenoic acid; DL-Vinylglycine trifluoroacetate salt

Database IDs

• CAS Number: 166301-19-5
• MDL Number: MFCD00274464
• PubChem SID: 162225964; 24900766
• PubChem CID: 71308464

CALCULATED PROPERTIES

• Acid pKa: 2.4223719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.465078
• LogD (pH = 7.4): -2.4759734
• Log P: -2.465185
• Molar Refractivity: 24.9114 cm^3
• Polarizability: 9.92792 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C