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

• ChemBase ID: 93557
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: N(C(C(=O)O)Cc1ccccc1F)C(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: ZKZPFAQDTBSPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(2-fluorophenyl)propanoic acid
• Synonyms: 2-(Acetylamino)-3-(2-fluorophenyl)propanoic acid; N-Acetyl-2-fluoro-DL-phenylalanine 98%; N-Acetyl-2-fluoro-DL-phenylalanine; N-乙酰基-2-氟-DL-苯丙氨酸

Database IDs

• CAS Number: 66574-84-3
• EC Number: 266-409-3
• MDL Number: MFCD00017915
• PubChem SID: 162080242; 24888391
• PubChem CID: 99935

CALCULATED PROPERTIES

• Acid pKa: 3.6378915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8196316
• LogD (pH = 7.4): -2.2902753
• Log P: 1.0391636
• Molar Refractivity: 54.7765 cm^3
• Polarizability: 21.024807 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 153-155 °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: 98%
• Linear Formula: FC6H4CH2CH(NHCOCH3)CO2H

DETAILS

Sigma Aldrich - 855626

Packaging
5 g in glass bottle