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

• ChemBase ID: 809302
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(=O)([C@H](Cc1ccc(cc1)OC(F)(F)F)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
• InChIKey: YZXUCQCJZKJMIR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: (2S)-2-AMINO-3-[4-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID

Database IDs

• CAS Number: 131123-44-9

CALCULATED PROPERTIES

• Acid pKa: 1.7100686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24617192
• LogD (pH = 7.4): 0.24267732
• Log P: 0.24611355
• Molar Refractivity: 48.1866 cm^3
• Polarizability: 19.924679 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%