2-amino-3-[5-chloro-2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 296786
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1cc(c(cc1Cl)CC(C(=O)O)N)C(F)(F)F
• Canonical SMILES: NC(C(=O)O)Cc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c11-6-1-2-7(10(12,13)14)5(3-6)4-8(15)9(16)17/h1-3,8H,4,15H2,(H,16,17)
• InChIKey: HIWSTWSGMRXBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[5-chloro-2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[5-chloro-2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 5-Chloro-2-(trifluoromethyl)-DL-phenylalanine, JRD; 5-氯-2-(三氟甲基)-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832385
• PubChem SID: 180682317
• PubChem CID: 46737694

CALCULATED PROPERTIES

• Acid pKa: 1.4445297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29692557
• LogD (pH = 7.4): 0.29242522
• Log P: 0.2968967
• Molar Refractivity: 55.8948 cm^3
• Polarizability: 21.126184 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%