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Basic information
- CAS
555-65-7- Standard SMILES
NOCc1ccc(Br)c(O)c1- InChIKey
QNWOSJAGFSUDFE-UHFFFAOYSA-N- Molecular formula
- C7H8BrNO2
- Average molar mass
- 218.05 g/mol
- Monoisotopic mass
- 216.9738406
Overview
Brocresine is a small molecule drug. Brocresine has a monoisotopic molecular weight of 216.97 Da.
Names & identifiers
- Preferred name
- Brocresin
- IUPAC
- 5-(aminooxymethyl)-2-bromophenol
- English name
- Brocresine
- Molecular formula
- C7H8BrNO2
- Molecular weight
- 218.05
Names & synonyms
Brocresine555-65-7BrocresinBrocresina3-(Aminooxymethyl)-6-bromphenolNSD 1055BrocresinumCL 54998Phenol, 5-((aminooxy)methyl)-2-bromo-alpha-(Aminooxy)-6-bromo-m-cresolCL-54998NSD1055
Show more names
5-(Aminooxy)methyl-2-bromophenol5-(azanyloxymethyl)-2-bromo-phenolPhenol, 5-[(aminooxy)methyl]-2-bromo-
11F6O06WN0CL 108,756CL-108756DTXSID40204080RefChem:388842DTXCID401265715-[(Aminooxy)methyl]-2-bromophenolNSD-1055
Database identifiers
- CAS
555-65-7- PubChem CID
- 11151
- DTXSID
DTXSID40204080- ChEMBL
CHEMBL2106020- UNII
- 11F6O06WN0
- Nikkaji
- J6.473D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Boiling point
- 144.5 °C · 144.5°C (rough estimate)
- Density
- 1.623 · 1.6230 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- pka
- 8.36 · 8.36±0.10(Predicted)
- FDA UNII
- 11 F6O06WN0 · 11F6O06WN0
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesDiuretic.
Suppliers8 total
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
1 records
Compound notes
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