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

• ChemBase ID: 12168
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: [C@@H](N)(C(=O)O)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
• InChIKey: BURBNIPKSRJAIQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid; rac-(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid; rac-(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-(Trifluoromethyl)-L-phenylalanine; (2S)-2-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid; 3-(Trifluoromethyl)-L-phenylalanine 97%; (S)-2-Amino-3-[3-(trifluoromethyl)phenyl]propionic acid; 3-(Trifluoromethyl)-L-phenylalanine; 3-(TRIFLUOROMETHYL)-DL-PHENYLALANINE; (S)-2-氨基-3-[3-(三氟甲基)苯基]丙酸; 3-(三氟甲基)-L-苯基丙氨酸

Database IDs

• CAS Number: 14464-68-7; 63701-37-1
• MDL Number: MFCD00044945
• Beilstein Number: 7031717
• PubChem SID: 160975475; 24887123
• PubChem CID: 2777600

CALCULATED PROPERTIES

• Acid pKa: 1.8573542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30705118
• LogD (pH = 7.4): -0.31077167
• Log P: -0.30710033
• 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

Physical Property

• Melting Point: ~216(dec.)°C; 216°C

Safety Information

• Storage Warning: TOXIC; Toxic
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C10H10F3NO2

DETAILS

Sigma Aldrich - 77092

Packaging
1 g in poly tube