(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid

• ChemBase ID: 100179
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: OC(=O)[C@H](Cc1ccc(c(c1)F)F)N
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)F)F)N
• InChI: InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: PRAWYXDDKCVZTL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
• Synonyms: 3,4-Difluoro-D-phenylalanine; 3,4-DIFLUORO-L-PHENYLALANINE; H-Phe(3,4-DiF)-OH; 3,4-Difluoro-L-phenylalanine; 3,4-二氟-L-苯基丙氨酸

Database IDs

• CAS Number: 249649-08-6; 31105-90-5
• MDL Number: MFCD01631986; MFCD01075125
• PubChem SID: 162086358
• PubChem CID: 716295

CALCULATED PROPERTIES

• Acid pKa: 1.4034245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89957255
• LogD (pH = 7.4): -0.9033958
• Log P: -0.8996012
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.397753 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%