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

• ChemBase ID: 59662
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: C(C(=O)O)(NC(=O)C)Cc1cc(F)ccc1
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1cccc(c1)F
• InChI: InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LKXNJLVPYPXTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(3-fluorophenyl)propanoic acid
• Synonyms: N-Acetyl-3-fluoro-DL-phenylalanine; N-Acetyl-3-fluorophenylalanine; N-Acetyl-3-fluoro-DL-phenylalanine; N-ACETYL-m-FLUORO-DL-PHENYLALANINE; N-乙酰基-3-氟-DL-苯丙氨酸

Database IDs

• CAS Number: 17607-28-2
• EC Number: 241-579-1
• MDL Number: MFCD00017920
• PubChem SID: 24888390; 162064425
• PubChem CID: 321141

CALCULATED PROPERTIES

• Acid pKa: 3.6376777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81983805
• LogD (pH = 7.4): -2.2903543
• Log P: 1.0391636
• Molar Refractivity: 54.7765 cm^3
• Polarizability: 21.024893 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: FC6H4CH2CH(NHCOCH3)CO2H

DETAILS

MP Biomedicals - 02100110

Crystalline

Sigma Aldrich - 855618

Packaging
5 g in glass bottle