ANISOTROPINE METHYLBROMIDE - CAS 80-50-2

Name: ANISOTROPINE METHYLBROMIDE
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036514
Product Name:	ANISOTROPINE METHYLBROMIDE
CAS:	80-50-2
Synonyms:	[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate;bromide
Application:	peptic ulcer

Technical Data

IUPAC Name:	[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate;bromide
Description:	Anisotropine methylbromide is a muscarinic antagonist and antispasmodic. It was an adjunct in the treatment of peptic ulcer and promoted as being more specific to the gastrointestinal tract than other anticholinergics. But now, anisotropine methylbromide has been superseded by more effective agents in the treatment of peptic ulcer disease.
Molecular Weight:	362.35
Molecular Formula:	C17H32BrNO2
Canonical SMILES:	CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
InChI:	InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16?;
InChI Key:	QSFKGMJOKUZAJM-JXMYBXCISA-M
Melting Point:	329°C
Purity:	98 %
Solubility:	Soluble in DMSO
Appearance:	Powder
Storage:	-20 °C Freezer
LogP:	-1.90540
Quality Standard:	In-house standard
Stability:	Stable in light, Heat, & air

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P391, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
20391952	20100301	Octatropine methyl bromide and diazepam combination (Valpinax) in patients with irritable bowel syndrome: a multicentre, randomized, placebo-controlled trial	European review for medical and pharmacological sciences
18834112	20081113	Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors	Journal of medicinal chemistry

Complexity:	318
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	361.16164
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	361.16164
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0