2-Acetamido-3-(3-fluorophenyl)propanoic acid
Basic information
- CAS
17607-28-2- Standard SMILES
CC(=O)NC(Cc1cccc(F)c1)C(=O)O- InChIKey
LKXNJLVPYPXTDY-UHFFFAOYSA-N- Molecular formula
- C11H12FNO3
- Average molar mass
- 225.22 g/mol
- Monoisotopic mass
- 225.08012146
Names & identifiers
- Preferred name
- 2-Acetamido-3-(3-fluorophenyl)propanoic acid
- IUPAC
- 2-acetamido-3-(3-fluorophenyl)propanoic acid
- English name
- N-Acetyl-3-fluoro-DL-phenylalanine
- Molecular formula
- C11H12FNO3
- Molecular weight
- 225.22
Names & synonyms
17607-28-22-acetamido-3-(3-fluorophenyl)propanoic acidN-Acetyl-3-fluoro-DL-phenylalanineMFCD00017920phenylalanine, N-acetyl-3-fluoro-N-Acetyl-3-fluorophenylalanine2-(acetylamino)-3-(3-fluorophenyl)propanoic acidNSC270551DL-Phenylalanine, N-acetyl-3-fluoro-(S)-2-Acetamido-3-(3-fluorophenyl)propanoic acid(2R)-2-acetamido-3-(3-fluorophenyl)propanoic acidSCHEMBL503698
Show more names
EINECS 241-579-1LABOTEST-BB LT00012637Venadaparib Impurity 72(±)-N-Acetyl-3-fluorophenylalanineN-ACETYL-M-FLUORO-DL-PHENYLALANINEN-acetyl-3-fluoro-3-phenyl-DL-alanine
n-Acetyl-dl-m-fluorophenylalanineLKXNJLVPYPXTDY-UHFFFAOYSA-NBDBM222298DTXSID001306538ALBB-015482SBB056652AKOS001667259AKOS017258530
Database identifiers
- CAS
17607-28-2- PubChem CID
- 321141
- DTXSID
DTXSID001306538- EC Number
- 241-579-1
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Melting point
- 154 · 154-157 °C(lit.)
- Boiling point
- 450.2 · 450.2±40.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 3.5 · 3.50±0.10(Predicted)
- CAS DataBase Reference
- 17607 · 17607-28-2(CAS DataBase Reference)
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Keep Cold
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
Chemistry & industry
Applications
UsesN-Acetyl-3-fluorophenylalanine is useful in the treatment of cancer as it has neoplasm-inhibiting activity.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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