2-Bromohistidine
Basic information
- CAS
126663-36-3- Standard SMILES
N[C@@H](Cc1cnc(Br)[nH]1)C(=O)O- InChIKey
NLVOWJVMOQAYDW-BYPYZUCNSA-N- Molecular formula
- C6H8BrN3O2
- Average molar mass
- 234.05 g/mol
- Monoisotopic mass
- 232.97999
Names & identifiers
- Preferred name
- 2-Bromohistidine
- IUPAC
- (2S)-2-amino-3-(2-bromo-1H-imidazol-5-yl)propanoic acid
- English name
- 2-bromohistidine
- Molecular formula
- C6H8BrN3O2
- Molecular weight
- 234.05
Names & synonyms
2-Bromohistidine2-Bromo-L-histidine126663-36-3DTXSID40925662RefChem:85881DTXCID201354488(2S)-2-amino-3-(2-bromo-1H-imidazol-5-yl)propanoic acid(S)-2-Amino-3-(2-bromo-1H-imidazol-4-yl)propanoic acidSCHEMBL11164472SCHEMBL11164475Histidine Impurity 13L-Histidine, 2-bromo-
Database identifiers
- CAS
126663-36-3- PubChem CID
- 195488
- DTXSID
DTXSID40925662- Nikkaji
- J957.592H
Properties
Computed structural properties
- XLogP
- -2.2
- Topological polar surface area
- 92 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 471.1 · 471.1±55.0 °C(Predicted)
- Density
- 1.869 · 1.869±0.06 g/cm3(Predicted)
- pka
- 1.85 · 1.85±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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