2-acetamido-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 93558
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: N(C(C(=O)O)Cc1ccc(cc1)F)C(=O)C
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: NRLBRFQYMSTLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(4-fluorophenyl)propanoic acid
• Synonyms: N-Acetyl-4-fluoro-DL-phenylalanine; N-Acetyl-4-fluoro-DL-phenylalanine 98%; Ac-DL-Phe(4-F)-OH; N-Acetyl-DL-4-fluorophenylalanine; N-乙酰基-4-氟-DL-苯丙氨酸; N-乙酰-DL-4-氟苯丙氨酸

Database IDs

• CAS Number: 17481-06-0
• EC Number: 241-495-5
• MDL Number: MFCD00017983
• Beilstein Number: 3206105
• PubChem SID: 162080243; 24888392
• PubChem CID: 2733295

CALCULATED PROPERTIES

• Acid pKa: 3.6376112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8198995
• LogD (pH = 7.4): -2.2903776
• Log P: 1.0391636
• Molar Refractivity: 54.7765 cm^3
• Polarizability: 21.024902 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C(lit.); 150-153°C; 150-153°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 98%
• Linear Formula: FC6H4CH2CH(NHCOCH3)CO2H

DETAILS

Sigma Aldrich - 855634

Packaging
5 g in glass bottle