Basic information
- CAS
36167-80-3- Standard SMILES
CCCN(CCCl)CCOC(=O)C(O)(c1ccccc1)c1ccccc1- InChIKey
ADUIJCCNUGTGDH-UHFFFAOYSA-N- Molecular formula
- C21H26ClNO3
- Average molar mass
- 375.9 g/mol
- Monoisotopic mass
- 375.1601214
Overview
An analog of benzilylcholine mustard. It is an alkylating nitrogen mustard analog that binds specifically and irreversibly to cholinergic muscarinic receptors and is used as an affinity label to isolate and study the receptors.
Names & identifiers
- Preferred name
- 2-((2-Chloroethyl)propylamino)ethyl alpha-hydroxy-alpha-phenylbenzeneacetate
- IUPAC
- 2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
- English name
- Propylbenzilylcholine Mustard
- Molecular formula
- C21H26ClNO3
- Molecular weight
- 375.89
Names & synonyms
PROPYLBENZILYLCHOLINE MUSTARD36167-80-3Mustard, Propylbenzilylcholine0056KS5787DTXSID90189732Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-((2-chloroethyl)propylamino)ethyl esterPRBCMRefChem:908971DTXCID501122232-((2-Chloroethyl)propylamino)ethyl alpha-hydroxy-alpha-phenylbenzeneacetate2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetatePrBCh
Show more names
α-Hydroxy-α-phenylbenzeneacetic acid 2-[(2-chloroethyl)propylamino]ethyl ester
UNII-0056KS5787orb3210541SCHEMBL29358808BDBM82380CAS_36167-80-3Q272313202-[(2-Chloroethyl)(propyl)amino]ethyl hydroxydi(phenyl)acetateBENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-PHENYL-, 2-((2-CHLOROETHYL)PROPYLAMINO)ETHYL ESTER
Database identifiers
- CAS
36167-80-3- PubChem CID
- 37396
- DTXSID
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 434.757 · 434.757±28.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.17 · 1.170±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.331 · 11.331±0.29(predicted)
- FDA UNII
- 56 KS5787 · 0056KS5787
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.
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.
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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