2-amino-3-(pentafluorophenyl)propanoic acid

• ChemBase ID: 93429
• Molecular Formular: C9H6F5NO2
• Molecular Mass: 255.141456
• Monoisotopic Mass: 255.03186954
• SMILES: Fc1c(c(c(c(c1F)F)CC(C(=O)O)N)F)F
• Canonical SMILES: NC(C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)
• InChIKey: YYTDJPUFAVPHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(pentafluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(pentafluorophenyl)propanoic acid
• Synonyms: 2-Amino-3-(pentafluorophenyl)propanoic acid; DL-Pentafluorophenylalanine

Database IDs

• CAS Number: 3321-96-8
• MDL Number: MFCD00054668
• PubChem SID: 162080114
• PubChem CID: 2735935

CALCULATED PROPERTIES

• Acid pKa: 0.33671907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47153896
• LogD (pH = 7.4): -0.47830164
• Log P: -0.47148484
• Molar Refractivity: 46.1983 cm^3
• Polarizability: 17.128998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-258°C

Safety Information

• Storage Warning: Irritant