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4-((((3-Chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-2-butyn-1-aminium chloride (1:1)

HCID 5926
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
55-45-8
Standard SMILES
C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIKey
CXFZFEJJLNLOTA-UHFFFAOYSA-N
Molecular formula
C14H18Cl2N2O2
Average molar mass
317.2 g/mol
Monoisotopic mass
316.0745332

Overview

A drug that selectively activates certain subclasses of muscarinic receptors and also activates postganglionic nicotinic receptors. It is commonly used experimentally to distinguish muscarinic receptor subtypes.

Names & identifiers

Preferred name
4-((((3-Chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-2-butyn-1-aminium chloride (1:1)
IUPAC
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride
English name
4-(N-[3-Chlorophenyl]-carbamoyloxy)-2-butynyltrimethylammonium chloride
Molecular formula
C14H18Cl2N2O2
Molecular weight
317.21

Names & synonyms

55-45-8(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium chlorideMCN A-343McNA343CW55R761REDTXSID802035324-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride2-Butyn-1-aminium, 4-((((3-chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-, chlorideMCN-343Ammonium, (4-hydroxy-2-butynyl)trimethyl-, chloride, m-chlorocarbanilateMCN-A-343-11A-343
Show more names
a343McNeil-A343mcna-343chlorideMcN A 343,McNA 3434-(N-(3-chlorophenyl)carbamoyloxy)-2-*butynyltrim4-(N-(3-CHLOROPHENYL)CARBAMOYLOXY)-2-BUT YNYLTRIMET(4-(m-chlorophenylcarbamoyloxy)-2-butynyl)trimethylammoniumchloride4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloridem-chloro-carbanilicaciesterwith(4-hydroxy-2-butynyl)trimethylammonium
McNeil A 343A 343, McNeilMcN A343McN-A343McN A 343RefChem:388741DTXCID101260234-((((3-Chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-2-butyn-1-aminium chloride (1:1)

Properties

Computed structural properties

Topological polar surface area
38.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
20
Formal charge
0
Complexity
365

Experimental & physicochemical properties

Solubility>47.6 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

storage temp.
Desiccate at RT
solubility
2 O: · H2O: soluble
form
powder
color
white
Water Solubility
100 mM · Soluble to 100 mM in water
InChI
1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKey
CXFZFEJJLNLOTA-UHFFFAOYSA-N
SMILES
[Cl-].C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
FDA UNII
55 R761RE · CW55R761RE
UNSPSC Code
12352106 · 12352106
NACRES
77 · NA.77
Symbol(GHS)
5 · GHS05,GHS07
Signal word
Danger
PPE

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
rtecs
BR0318000
Signal word
Danger
Symbol(GHS)
GHS05,GHS07
safety_code
24/25
Storage Class
11 - Combustible Solids

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Agents that mimic neural transmission by stimulation of the nicotinic receptors on postganglionic autonomic neurons. Drugs that indirectly augment ganglionic transmission by increasing the release or slowing the breakdown of acetylcholine or by non-nicotinic effects on postganglionic neurons are not included here nor are the nonspecific cholinergic agonists.

Drugs that bind to and activate muscarinic cholinergic receptors (RECEPTORS, MUSCARINIC). Muscarinic agonists are most commonly used when it is desirable to increase smooth muscle tone, especially in the GI tract, urinary bladder and the eye. They may also be used to reduce heart rate.

Drugs that bind to and activate nicotinic cholinergic receptors (RECEPTORS, NICOTINIC). Nicotinic agonists act at postganglionic nicotinic receptors, at neuroeffector junctions in the peripheral nervous system, and at nicotinic receptors in the central nervous system. Agents that function as neuromuscular depolarizing blocking agents are included here because they activate nicotinic receptors, although they are used clinically to block nicotinic transmission.

Applications

UsesMcN-A-343 is a selective agonist of mAChR M1.

Suppliers23 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Database identifiers

CAS
55-45-8
PubChem CID
5926
DTXSID
DTXSID80203532
ChEMBL
CHEMBL74300
UNII
CW55R761RE
95 · Eyeshields, Gloves, type N95 (US)
Safety Statements
24 · 24/25
WGK Germany
3 · 3
RTECS
318000 · BR0318000
Storage Class
11 · 11 - Combustible Solids
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
风咏生物(AbMole)021-10000000 13000000000 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海超岚化工科技中心QQ:65489617 13301690235 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
常州辰鸿生物科技有限公司+86-0519-85788828 +86-13775037613 · [email protected]