Basic information
- CAS
50-10-2- Standard SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-]- InChIKey
UKLQXHUGTKWPSR-UHFFFAOYSA-M- Molecular formula
- C21H34BrNO3
- Average molar mass
- 428.4 g/mol
- Monoisotopic mass
- 427.17221
Overview
See also: Oxyphenonium (has active moiety).
Names & identifiers
- Preferred name
- Oxyphenonium Bromide
- IUPAC
- 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
- English name
- Oxyphenonium bromide
- Molecular formula
- C21H34BrNO3
- Molecular weight
- 428.4
Names & synonyms
OXYPHENONIUM BROMIDE50-10-2SpasmophenOxifenonOxyfenonOxyphenonANTRENYLAntrenilBromuro de oxifenonioBromure d'oxyphenoniumBA-5473Oxyphenonii bromidum
Show more names
Oxyphenoniumc5473Atrenyl
DTXSID4045632NSC-759248S9421HWB3ZDTXCID2025632C-5473Diethyl(2-hydroxyethyl)methylammonium bromide alpha-phenylcyclohexaneglycolateEthanaminium, 2-((cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methyl-, bromideoxyphenonium bromatum
Database identifiers
- CAS
50-10-2- PubChem CID
- 5748
- DTXSID
DTXSID4045632- ChEMBL
CHEMBL1200906- UNII
- S9421HWB3Z
- EC Number
- 200-010-7
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section187 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 189 · 189-194° from ethyl acetate + alc
- Density
- 1.2584 · 1.2584 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- A solid
- color
- White to Off-White
- FDA UNII
- 9421 HWB3Z · S9421HWB3Z
- ATC code
- 3 AB03,A03AB53 · A03AB03,A03AB53
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Other Safety InformationIMAP assessments - Ethanaminium, 2-[(cyclohexylhydroxyphenylacetyl)oxy]-N,N-diethyl-N-methyl-, bromide: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- BP7625000
- Toxicity
- LD50 orl-rat: 995 mg/kg JPETAB 108,292,53
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H312-H302-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that dilate the pupil. They may be either sympathomimetics or parasympatholytics.
Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Drugs that bind to but do not activate MUSCARINIC RECEPTORS, thereby blocking the actions of endogenous ACETYLCHOLINE or exogenous agonists. Muscarinic antagonists have widespread effects including actions on the iris and ciliary muscle of the eye, the heart and blood vessels, secretions of the respiratory tract, GI system, and salivary glands, GI motility, urinary bladder tone, and the central nervous system.
Applications
Usesanticholinergic, anticonvulsant
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers20 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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