3-((Hydroxydiphenylacetyl)oxy)-1,1-dimethyl-piperidinium-bromid
Mepenzolate Bromide
Grundinformationen
- CAS
76-90-4- Standard-SMILES
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]- InChIKey
JRRNZNSGDSFFIR-UHFFFAOYSA-M- Summenformel
- C21H26BrNO3
- Durchschnittliche Molmasse
- 420,3 g/mol
- Monoisotopische Masse
- 419,10961
Überblick
Mepenzolate bromide is a diarylmethane.
Namen und Bezeichner
- Bevorzugter Name
- Mepenzolate Bromide
- IUPAC
- (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
- Lokaler Name
- 3-((Hydroxydiphenylacetyl)oxy)-1,1-dimethyl-piperidinium-bromid
- Englischer Name
- MEPENZOLATE BROMIDE
- Summenformel
- C21H26BrNO3
- Molmasse
- 420.34
Namen und Synonyme
MEPENZOLATE BROMIDE76-90-4CantilBromure de mepenzolateBromuro de mepenzolatoMepenzolati bromidum3-Hydroxy-1,1-dimethylpiperidinium bromide benzilateDTXSID4023252NSC-4358APX8D32IX1AN-6437HY-17585
Weitere Namen anzeigen
mepenzolatejb340ColumcantrilDelevilEftoronCantilonNSC 4358Colopiril
FT-0671006DTXCID003252mepenzolic acid, bromine saltmApenzolatemepenzolato bromuroRefChem:56578N-methyl-3-piperidylbenzilate methyl bromideA03AB12
Datenbank-Bezeichner
- CAS
76-90-4- PubChem CID
- 6461
- DTXSID
DTXSID4023252- ChEMBL
CHEMBL1724- ChEBI
CHEBI:6753- UNII
- APX8D32IX1
- EC Number
- 200-992-7
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 432
Experimentelle und physikochemische Eigenschaften
Solubility>63.1 [ug/mL] (The mean of the results at pH 7.4)
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section180.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 228 · 228-229°C dec.
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Major Application
- forensics and toxicologypharmaceutical (small molecule)veterinary
- InChI
- 1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H
- InChIKey
- FOPUTUUUOOOXQU-UHFFFAOYSA-N
- SMILES
- Br.C[N]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Other Safety InformationIMAP assessments - Piperidinium, 3-[(hydroxydiphenylacetyl)oxy]-1,1-dimethyl-,bromide: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxikologische Informationen
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Mepenzolate bromide
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
Sicherheitsdaten
- wgk
- 3
- RTECS-Nr.
- TN5710000
- risk_code
- 22
- Toxizität
- LD50 orally in rats: 742±47 mg/kg (Goldenthal)
- hazard_code
- Xn
- safety_code
- 36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
VerwendenUsed as an anticholinergic
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter50 Anbieter
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