2-amino-3-(3-fluorophenyl)propanoic acid

• ChemBase ID: 97192
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: NC(Cc1cccc(c1)F)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)F)N
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: VWHRYODZTDMVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-fluorophenylalanine
• Synonyms: H-DL-Phe(3-F)-OH; 3-Fluoro-DL-phenylalanine; 3-Fluoro-DL-phenylalanine; m-FLUORO-DL-PHENYLALANINE; m-Fluoro-DL-phenylalanine; DL-β-m-FLUOROPHENYLALANINE; 3-Fluoro-DL-phenylalanine 98%; 3-氟-DL-苯基丙胺酸; 3-氟-DL-苯丙氨酸

Database IDs

• CAS Number: 456-88-2; 2629-54-1
• EC Number: 220-104-1
• MDL Number: MFCD00004273
• Beilstein Number: 2939807
• PubChem SID: 24894882; 162083804; 24870870
• PubChem CID: 9976

CALCULATED PROPERTIES

• Acid pKa: 1.8590033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0421922
• LogD (pH = 7.4): -1.046044
• Log P: -1.0422448
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601942 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C (dec.); 240-250°C; ca 245°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 24/25
• TSCA Listed: 否
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 98%
• Grade: purum
• Linear Formula: FC6H4CH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02101706

Inhibitor of protein synthesis; phenylalanine antagonist.
Crystalline

MP Biomedicals - 05214621

MP Biomedicals Rare Chemical collection