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

• ChemBase ID: 95084
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: NC(Cc1cc(cc(c1)F)F)C(=O)O
• Canonical SMILES: NC(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)
• InChIKey: QFGMPXZFCIHYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,5-difluorophenyl)propanoic acid
• Synonyms: 3,5-Difluoro-DL-phenylalanine 97%; DL-3,5-Difluorophenylalanine; DL-3,5-二氟苯丙氨酸

Database IDs

• CAS Number: 32133-37-2
• MDL Number: MFCD00061308
• PubChem SID: 162081734; 24878905
• PubChem CID: 2737045

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

Physical Property

• Melting Point: 243-245°C; 269.5-273.5 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F2C6H3CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 546550

Packaging
500 mg in glass bottle