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N-Methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-yl-carbonyl)oxy)ethyl)-2-propanaminium-bromid

Propantheline Bromide

HCID 9279
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TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
50-34-0
Standard-SMILES
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey
XLBIBBZXLMYSFF-UHFFFAOYSA-M
Summenformel
C23H30NO3.Br
Durchschnittliche Molmasse
448,4 g/mol
Monoisotopische Masse
447,14091

Überblick

Propantheline bromide appears as white crystals or white powder. Melting point 159-161 °C. Used therapeutically as an anticholinergic.

Namen und Bezeichner

Bevorzugter Name
Propantheline Bromide
IUPAC
methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
Lokaler Name
N-Methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-yl-carbonyl)oxy)ethyl)-2-propanaminium-bromid
Englischer Name
Propantheline bromide
Summenformel
C23H30NO3.Br
Molmasse
448.39

Namen und Synonyme

PROPANTHELINE BROMIDE50-34-0Pro-BanthineNeometantylErcotinaNeopepulsanPanthelinePervagalProdixamonPropantelErcoraxKetaman
Weitere Namen anzeigen
sc-3171Corrigast
KivatinPantasPro-GastronBromure de propanthelinePropantelina bromuroPropanthelini bromidumDTXSID2023519NCI-C56257

Datenbank-Bezeichner

CAS
50-34-0
PubChem CID
9279
DTXSID
DTXSID2023519
ChEMBL
CHEMBL1240
ChEBI
CHEBI:8482
UNII
UX9Z118X9F
EC Number
200-030-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA)
35,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
7
Schwere Atome
28
Formalladung
0
Komplexität
474

Experimentelle und physikochemische Eigenschaften

Solubility · 2 Einträge

greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)

>67.3 [ug/mL] (The mean of the results at pH 7.4)

Human Drugs · 2 Einträge

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point318 to 322 °F (NTP, 1992)
Physical DescriptionPropantheline bromide appears as white crystals or white powder. Melting point 159-161 °C. Used therapeutically as an anticholinergic.

Physikochemische Eigenschaften

Schmelzpunkt
159 · 159-161°C
Dichte
1.2916 · 1.2916 (rough estimate)
Brechungsindex
1.62 · 1.6200 (estimate)
storage temp.
2 · 2-8°C
Löslichkeit
2 O: · H2O: soluble50mg/mL
Aggregatzustand
powder
Farbe
white to off-white
Wasserlöslichkeit
10 g/100 · >=10 g/100 mL at 21 ºC
Stabilität
Stable. Combustible. Incompatible with strong oxidizing agents.
InChI
1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
InChIKey
XLBIBBZXLMYSFF-UHFFFAOYSA-M
SMILES
[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C
EPA chemische Informationen
Propantheline bromide (50-34-0)

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 · 4 Einträge

Warning

H302 (99.1%): 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 115 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationPropantheline bromide: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide: Environment tier I assessment
Fire HazardsFlash point data are not available for this chemical, but it is probably combustible. (NTP, 1992)
Health Hazards · 1 Eintrag

SYMPTOMS: Symptoms of exposure to this compound include dilated pupils and blurred vision; increased intraocular tension and heart rate; hot, dry, red skin; dry mouth; disorientation; hallucinations; aggressive behavior; rapid pulse and respiration; convulsions; and coma. (NTP, 1992)

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Air and Water ReactionsWater soluble.
Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxikologische Informationen

Drug Induced Liver Injury · 6 Einträge

Drug Induced Liver Injury Rank (DILIrank 2.0)

Propantheline bromide

vNo-DILI-concern

0

No match

DOI:10.1016/j.drudis.2016.02.015

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
2932992000
RTECS-Nr.
BP8249200
risk_code
22
hazard_code
Xn
safety_code
36
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief.

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.

Verwendung und Herstellung

General Manufacturing Information2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide (1:1): INACTIVE

Anwendungen

VerwendenPropantheline is an antimuscarinic agent used in the treatment of hyperhidrosis (excessive sweating), enuresis (involuntary urination) as well as cramps or spasms of the stomach, intestine and bladder.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Xanthen-9-carbonsure2-DiisopropylaminoethanolBrommethan

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