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50-34-0 molecular structure
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methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

ChemBase ID: 662
Molecular Formular: C23H30BrNO3
Molecular Mass: 448.3932
Monoisotopic Mass: 447.14090583
SMILES and InChIs

SMILES:
O(CC[N+](C(C)C)(C(C)C)C)C(=O)C1c2c(Oc3c1cccc3)cccc2.[Br-]
Canonical SMILES:
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.[Br-]
InChI:
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

Cite this record

CBID:662 http://www.chembase.cn/molecule-662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
IUPAC Traditional name
propantheline bromide
diisopropyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
Brand Name
Pro-Banthine
Propanthel
Synonyms
Propantheline Bromide
Propanthelinium
Propanthelinum
Propantheline
2-Hydroxyethyl]diisopropylmethyl-ammonium bromide xanthene-9-carboxylate
PROPANTHELINE BROMIDE
(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate
Propantheline bromide
N-Methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-2-propanaminium Bromide
Corrigast
Ercorax
Ercotina
Ketaman
Kivatin
Neo-Metantyl
Neopepulsan
Pantas
Pervagal
Pro-Banthine
Pro-Gastron
Prodixamon
Propantel
SC 3171
β-Diisopropylaminoethyl Xanthene-9-carboxylate Methobromide
CAS Number
50-34-0
298-50-0
EC Number
200-030-6
MDL Number
MFCD00050291
PubChem SID
46507187
160964125
24278660
PubChem CID
4934
9279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 18.098024  H Acceptors
H Donor LogD (pH = 5.5) 0.36379364 
LogD (pH = 7.4) 0.36379364  Log P 0.36379364 
Molar Refractivity 119.2545 cm3 Polarizability 42.411964 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.66  LOG S -6.75 
Solubility (Water) 7.22e-05 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
H2O: soluble50 mg/mL expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
white to off-white powder expand Show data source
Melting Point
159-161 °C expand Show data source
165-167°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
BP8249200 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
36 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133) expand Show data source
Purity
≥97% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C23H30NO3Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB00782 external link
Item Information
Drug Groups approved
Description A muscarinic antagonist used as an antispasmodic, in rhinitis, in urinary incontinence, and in the treatment of ulcers. At high doses it has nicotinic effects resulting in neuromuscular blocking. [PubChem]
Indication For the treatment of enuresis. It has also been used for hyperhidrosis, and cramps or spasms of the stomach, intestines or bladder.
Pharmacology Propantheline is an anticholinergic drug, a medication that reduces the effect of acetylcholine, a chemical released from nerves that stimulates muscles, by blocking the receptors for acetylcholine on smooth muscle (a type of muscle). It also has a direct relaxing effect on smooth muscle. Propantheline is used to treat or prevent spasm in the muscles of the gastrointestinal tract in the irritable bowel syndrome. In addition, Propantheline inhibits gastrointestinal propulsive motility and decreases gastric acid secretion and controls excessive pharyngeal, tracheal and bronchial secretions.
Affected Organisms
Humans and other mammals
Elimination Approximately 70% of the dose is excreted in the urine, mostly as metabolites.
External Links
Wikipedia
Drugs.com
Sigma Aldrich - P8891 external link
Biochem/physiol Actions
Inhibits action of acetylcholine at post-ganglionic synapses; muscarinic acetylcholine receptor antagonist; antispasmodic; reduces gastric acid secretion.
Toronto Research Chemicals - P760900 external link
Propantheline 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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Levin, R. et al.: Neurol. Urodyn., 1, 221 (1982)
  • • Daniotti, S. et al.: Br. J. Pharmacol., 82, 305 (1982)
  • • Moller, J. et al .: Acta Med. Scand., 184, 201 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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