Home > Compound List > Compound details
590-63-6 molecular structure
click picture or here to close

1-(trimethylazaniumyl)propan-2-yl carbamate chloride

ChemBase ID: 73030
Molecular Formular: C7H17ClN2O2
Molecular Mass: 196.67508
Monoisotopic Mass: 196.09785547
SMILES and InChIs

SMILES:
[N+](CC(OC(=O)N)C)(C)(C)C.[Cl-]
Canonical SMILES:
CC(C[N+](C)(C)C)OC(=O)N.[Cl-]
InChI:
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
InChIKey:
XXRMYXBSBOVVBH-UHFFFAOYSA-N

Cite this record

CBID:73030 http://www.chembase.cn/molecule-73030.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(trimethylazaniumyl)propan-2-yl carbamate chloride
IUPAC Traditional name
carbamyl-β-methylcholine chloride
bethanechol chloride
Synonyms
n/a
Bethanechol chloride
2-[(Aminocarbonyl)oxy]-N,N,N-trimethyl-1-propanaminium Chloride
(2-Hydroxypropyl)trimethylammonium Chloride Carbamate
Besacholine
Carbamylmethylcholine Chloride
Mechotane
Mechothane
Mecothane
Mictone
Myocholine
Myotonachol
Myotonine Chloride
NSC 30783
Bethanechol
[1-(trimethylaminiumyl)propan-2-yl] carbamate chloride
Carbamyl-β-methylcholine chloride
Bethanechol chloride
Carbamyl-β-methylcholine chloride
CAS Number
590-63-6
EC Number
209-686-8
MDL Number
MFCD00055224
PubChem SID
24277823
162037950
PubChem CID
11548

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.340623  H Acceptors
H Donor LogD (pH = 5.5) -4.138114 
LogD (pH = 7.4) -4.1381025  Log P -4.1381145 
Molar Refractivity 54.441 cm3 Polarizability 17.012852 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble80 mg/mL (stable for several days at 4°C.) expand Show data source
H2O: soluble1.7 g/mL (stable for several days at 4°C.) expand Show data source
Methanol expand Show data source
Apperance
white crystalline expand Show data source
White Solid expand Show data source
Melting Point
187-190°C expand Show data source
209 - 211°C expand Show data source
218°C(decomposes) expand Show data source
Hydrophobicity(logP)
-4.01 expand Show data source
Storage Condition
-20°C expand Show data source
2-8°C, Desiccate expand Show data source
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
BR5425000 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
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, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% (TLC) expand Show data source
95% expand Show data source
Salt Data
chloride expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02190160 external link
Cholinergic receptor agonist
Selleck Chemicals - S2455 external link
Research Area: Neurological Disease
Biological Activity:
Bethanechol chloride is a selective muscarinic receptor agonist without any effect on nicotinic receptors. It is a parasympathomimetic choline ester. It is not hydrolyzed by cholinesterase and will therefore have a long duration of action. It does not involve the action of the muscarinic M3 receptor subtype in-vitro. [1]
Sigma Aldrich - C5259 external link
Caution
Hygroscopic.
Substrates
Muscarinic acetylcholine receptor agonist that is not a substrate for acetylcholinesterase.
Toronto Research Chemicals - B328900 external link
A selective muscarinic receptor stimulant, used to treat cerebral palsy.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Bethanechol
  • • Buehler, M., et al.: Res. Vet. Sci., 84, 444 (2008)
  • • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2008)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2008)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle