(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid hydrochloride

• ChemBase ID: 812657
• Molecular Formular: C10H11ClF3NO2
• Molecular Mass: 269.6480496
• Monoisotopic Mass: 269.04304094
• SMILES: Cl.N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO2.ClH/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16;/h1-4,8H,5,14H2,(H,15,16);1H/t8-;/m0./s1
• InChIKey: GIZOSPMXOKBQIS-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid hydrochloride
• Synonyms: 4-TRIFLUOROMETHYL-L-PHENYLALANINE HYDROCHLORIDE

Database IDs

• CAS Number: 114926-38-4

CALCULATED PROPERTIES

• Acid pKa: 1.8567271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3070563
• LogD (pH = 7.4): -0.31064627
• Log P: -0.3071019
• Molar Refractivity: 51.09 cm^3
• Polarizability: 19.134409 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%