Basic information
- CAS
126216-13-5- Standard SMILES
CC(=O)N[C@@H](CSc1cc(O)c(Br)cc1O)C(=O)O- InChIKey
BAWSSZXNXYCICI-ZETCQYMHSA-N- Molecular formula
- C11H12BrNO5S
- Average molar mass
- 350.19 g/mol
- Monoisotopic mass
- 348.96196
Names & identifiers
- Preferred name
- 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone
- IUPAC
- (2R)-2-acetamido-3-(4-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
- English name
- 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone
- Molecular formula
- C11H12BrNO5S
- Molecular weight
- 350.19
Names & synonyms
Bmachq126216-13-52-Bromo-5-(N-acetylcystein-S-yl)hydroquinoneDTXSID00155120RefChem:85747DTXCID8077611N-Acetyl-S-(4-bromo-2,5-dihydroxyphenyl)-L-cysteineL-Cysteine, N-acetyl-S-(4-bromo-2,5-dihydroxyphenyl)-(R)-2-Acetamido-3-((4-bromo-2,5-dihydroxyphenyl)thio)propanoic acidReaxys ID: 3625047
Database identifiers
- CAS
126216-13-5- PubChem CID
- 130862
- DTXSID
DTXSID00155120- Nikkaji
- J438.791K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Boiling point
- 591.4 · 591.4±50.0 °C(Predicted)
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- 3.2 · 3.20±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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