Basic information
- CAS
181995-71-1- Standard SMILES
COc1cc(Br)c([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
SYWWRIKZBWQUGY-UHFFFAOYSA-N- Molecular formula
- C7H5BrN2O5
- Average molar mass
- 277.03 g/mol
- Monoisotopic mass
- 275.93818
Names & identifiers
- Preferred name
- 1-Bromo-5-methoxy-2,4-dinitrobenzene
- IUPAC
- 1-bromo-5-methoxy-2,4-dinitrobenzene
- English name
- 1-BroMo-5-Methoxy-2,4-dinitro-benzene
- Molecular formula
- C7H5BrN2O5
- Molecular weight
- 277.03
Names & synonyms
1-bromo-5-methoxy-2,4-dinitrobenzene181995-71-11-bromo-5-methoxy-2,4-dinitro-benzeneDTXSID50398287MFCD00624873AKOS005266160G11148SR-01000078215SR-01000078215-1ERO1 Inhibitor I, ErodoxinBenzene, 1-bromo-5-methoxy-2,4-dinitro-
Database identifiers
- CAS
181995-71-1- PubChem CID
- 3967339
- DTXSID
DTXSID50398287- Nikkaji
- J3.775.890F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Melting point
- 109.5 · 109.5-110.5 °C
- Boiling point
- 350.3 · 350.3±37.0 °C(Predicted)
- Density
- 1.807 · 1.807±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 100 mg/mL · DMSO: 100mg/mL (Use only fresh DMSO)
- form
- solid
- color
- yellow
- InChI
- 1S/C7H5BrN2O5/c1-15-7-2-4(8)5(9(11)12)3-6(7)10(13)14/h2-3H,1H3
- InChIKey
- SYWWRIKZBWQUGY-UHFFFAOYSA-N
- SMILES
- BrC(C=C(C([N+]([O-])=O)=C1)OC)=C1[N+]([O-])=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 28 · NA.28
- WGK Germany
- 2 · WGK 2
- Storage Class
- 11 · 11 - Combustible Solids
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
- WGK 2
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA cell-permeable dinitrobromobenzene compound that acts as a selective inhibitor of yeast Endoplasmic Reticulum Oxidase 1 (ERO1), but has somewhat weaker activity against mouse ERO1α (IC50 = 400 µM). Predicted to form thiol adducts and inhibits ERO1-dependent oxidation of thioredoxin-1 (Trx1) activity in vitro. Shown to cluster with genes involved in protein folding, glycosylation and cell wall biosynthesis, and delay carboxypeptidase Y (CPY) processing to the vacuolar form in wt-yeast cells.
Upstream & downstream products
Downstream products
Suppliers3 total
苏州亚衍医药科技有限公司17715136450 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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