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

• ChemBase ID: 296778
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1cc(c(cc1CC(C(=O)O)N)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)Cl)C(F)(F)F)N
• InChI: InChI=1S/C10H9ClF3NO2/c11-7-3-5(4-8(15)9(16)17)1-2-6(7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)
• InChIKey: GCHIBFDCLZYKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-Chloro-4-(trifluoromethyl)-DL-phenylalanine, JRD; 3-氯-4-(三氟甲基)-DL-苯丙氨酸, JRD

Database IDs

• MDL Number: MFCD11519330
• PubChem SID: 180682309
• PubChem CID: 57367825

CALCULATED PROPERTIES

• Acid pKa: 1.4409173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29692063
• LogD (pH = 7.4): 0.29309377
• Log P: 0.29688638
• Molar Refractivity: 55.8948 cm^3
• Polarizability: 21.139816 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%