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Butyryl thiocholine

Butyryl thiocholine structure

CAS No:
4555-00-4
Formula:
C9H20NOS
Chemical Name:
Butyryl thiocholine
Synonyms:
Ethanaminium,N,N,N-trimethyl-2-[(1-oxobutyl)thio]-;Ammonium,(2-mercaptoethyl)trimethyl-,butyrate (ester);Butyric acid,thio-,S-ester with (2-mercaptoethyl)trimethylammonium;N,N,N-Trimethyl-2-[(1-oxobutyl)thio]ethanaminium;Butyryl thiocholine
Categories:
Organic Chemistry > Amides

Description

ChEBI: A quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.

Butyrylthiocholine is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.|A sulfur-containing analog of butyrylcholine which is hydrolyzed by butyrylcholinesterase to butyrate and thiocholine. It is used as a reagent in the determination of butyrylcholinesterase activity.

Butyryl thiocholine Basic Attributes

Molecular Weight：

190.325

Exact Mass：

190.127

EC Number：

217-475-7

UNII：

K8D83KI04M

DSSTox ID：

DTXSID00196553

Characteristics

PSA：

42.4

XLogP3：

1.5

Safety Information

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

(2-Mercaptoethyl)Trimethylammonium Butyrate

Computed Properties

Molecular Weight:190.33
XLogP3:1.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:190.12656044
Monoisotopic Mass:190.12656044
Topological Polar Surface Area:42.4
Heavy Atom Count:12
Formal Charge:1
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes