methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride

• ChemBase ID: 98249
• Molecular Formular: C4H7ClF3NO2
• Molecular Mass: 193.5520896
• Monoisotopic Mass: 193.01174081
• SMILES: O(C(=O)C(N)C(F)(F)F)C.Cl
• Canonical SMILES: COC(=O)C(C(F)(F)F)N.Cl
• InChI: InChI=1S/C4H6F3NO2.ClH/c1-10-3(9)2(8)4(5,6)7;/h2H,8H2,1H3;1H
• InChIKey: HFMMPCAGCWNDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
• Synonyms: Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride; Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride; 3,3,3-Trifluoroalanine methyl ester hydrochloride

Database IDs

• CAS Number: 134297-36-2
• MDL Number: MFCD08532471
• PubChem SID: 162084699
• PubChem CID: 14825460

CALCULATED PROPERTIES

• Acid pKa: 19.751135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16482984
• LogD (pH = 7.4): 0.16546294
• Log P: 0.16547102
• Molar Refractivity: 25.9679 cm^3
• Polarizability: 10.205174 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%