Basic information
- CAS
94107-39-8- Standard SMILES
CC(Br)C(=O)NC(Cc1ccccc1)C(=O)O- InChIKey
DMSBFCNMHVOUMI-UHFFFAOYSA-N- Molecular formula
- C12H14BrNO3
- Average molar mass
- 300.15 g/mol
Names & identifiers
- Preferred name
- N-(2-Bromopropionyl)-3-phenyl-DL-alanine
- IUPAC
- 2-(2-bromopropanoylamino)-3-phenylpropanoic acid
- English name
- N-(2-bromopropionyl)-3-phenyl-DL-alanine
- Molecular formula
- C12H14BrNO3
- Molecular weight
- 300.15
Names & synonyms
94107-39-8N-(2-Bromopropionyl)-3-phenyl-DL-alanine2-(2-bromopropanoylamino)-3-phenylpropanoic acidn-(2-bromopropanoyl)phenylalanineNSC60410EINECS 302-272-9DTXSID70916487DMSBFCNMHVOUMI-UHFFFAOYSA-NNSC60409NSC 60409NSC 60410NSC-60409
Show more names
2-BROMOPROPIONYL-D,L-PHENYLALANINEPhenylalanine, N-(2-bromo-1-oxopropyl)-N-(2-Bromo-1-oxopropyl)DL-phenylalanine(±)-N-(2-Bromo-1-oxopropyl)phenylalanine2-(2-bromopropanamido)-3-phenylpropanoic acid
NSC-60410NSC163121AKOS024332155NSC-163121N-(2-Bromo-1-hydroxypropylidene)phenylalanine
Database identifiers
- CAS
94107-39-8- PubChem CID
- 97938
- DTXSID
DTXSID70916487- EC Number
- 302-272-9
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 489.6 · 489.6±45.0 °C(Predicted)
- Density
- 1.48 · 1.480±0.06 g/cm3(Predicted)
- pka
- 3.45 · 3.45±0.10(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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