(2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid

• ChemBase ID: 288416
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: QFGMPXZFCIHYIR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid; rac-(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid; rac-(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(3,5-difluorophenyl)propanoic acid; 3,5-DIFLUORO-DL-PHENYLALANINE; H-Phe(3,5-DiF)-OH; 3,5-Difluoro-L-phenylalanine; 3,5-二氟-L-苯丙氨酸

Database IDs

• CAS Number: 32133-37-2; 31105-91-6
• MDL Number: MFCD01631987; MFCD06657593
• PubChem SID: 180673947
• PubChem CID: 716307

CALCULATED PROPERTIES

• Acid pKa: 1.4047422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89957035
• LogD (pH = 7.4): -0.90380394
• Log P: -0.89959556
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.399715 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%