(2R)-2-amino-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 93342
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: OC(=O)[C@@H](Cc1ccc(cc1)F)N
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: XWHHYOYVRVGJJY-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-fluorophenyl)propanoic acid
• Synonyms: (2R)-2-Amino-3-(4-fluorophenyl)propanoic acid; 4-Fluoro-D-phenylalanine; (2S)-2-Amino-3-(4-fluorophenyl)propanoic acid; 4-Fluoro-L-phenylalanine; 4-Fluoro-D-phenylalanine; p-FLUORO-D-PHENYLALANINE; p-Fluoro-D-phenylalanine; (R)-2-AMino-3-(4-fluorophenyl)propanoic acid; D-4-氟苯丙氨酸; 4-氟-D-苯丙氨酸

Database IDs

• CAS Number: 18125-46-7; 1132-68-9
• MDL Number: MFCD00063063; MFCD00063064
• Beilstein Number: 2416149
• PubChem SID: 24870882; 162080027; 24894862
• PubChem CID: 716314

CALCULATED PROPERTIES

• Acid pKa: 1.8572544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0422062
• LogD (pH = 7.4): -1.0457053
• Log P: -1.0422492
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~245 °C (dec.); 255(dec.)°C
• Optical Rotation: [α]20/D +23±2°, c = 1% in H2O

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC); 97%; 98%
• Optical Purity: enantiomeric ratio: ≥99:1 (TLC)
• Empirical Formula (Hill Notation): C9H10FNO2

DETAILS

Sigma Aldrich - F4391

Biochem/physiol Actions
对氟苯丙氨酸的无活性异构体

Sigma Aldrich - 47318

Packaging
250 mg in glass bottle