S-Butyrylthiocholine iodide - CAS 1866-16-6

Catalog:	BB014355
Product Name:	S-Butyrylthiocholine iodide
CAS:	1866-16-6
Synonyms:	2-butanoylsulfanylethyl(trimethyl)azanium;iodide

Technical Data

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Computed Properties

IUPAC Name:	2-butanoylsulfanylethyl(trimethyl)azanium;iodide
Description:	S-Butyrylthiocholine iodide (CAS# 1866-16-6) is used as a chromogenic substrate for cholinesterases.
Molecular Weight:	317.23
Molecular Formula:	C9H20INOS
Canonical SMILES:	CCCC(=O)SCC[N+](C)(C)C.[I-]
InChI:	InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChI Key:	WEQAAFZDJROSBF-UHFFFAOYSA-M
Purity:	> 99.0 % (T)
Density:	g/cm3
Appearance:	White crystals or crystalline powder
MDL:	MFCD00011845
LogP:	-1.24350

Publication Number	Title	Priority Date
CN-113336730-A	Preparation method and application of 4, 6-dihydroxy-2-phenylbenzofuran	20210629
CN-113181168-A	Application of sanggenon H in preparing medicine for resisting Alzheimer's disease	20210531
CN-113264884-A	Oxidized isoaporphine alkaloid derivative and preparation method and application thereof	20210517
CN-112300155-A	Preparation method and application of anti-senile dementia compound from ocean	20201015
CN-111920797-A	Application of 3-aryl benzofuranone compound	20200909

PMID	Publication Date	Title	Journal
25450746	20150201	Adaptation of a dynamic in vitro model with real-time determination of butyrylcholinesterase activity in the presence of cyclosarin and an oxime	Toxicology in vitro : an international journal published in association with BIBRA
23279886	20130325	The significance of low substrate concentration measurements for mechanistic interpretation in cholinesterases	Chemico-biological interactions
22889087	20121001	The proline-rich tetramerization peptides in equine serum butyrylcholinesterase	The FEBS journal
22470503	20120101	Characterization of cholinesterases in plasma of three Portuguese native bird species: application to biomonitoring	PloS one
21818304	20110101	ENZO: a web tool for derivation and evaluation of kinetic models of enzyme catalyzed reactions	PloS one

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	317.03103
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	317.03103
Rotatable Bond Count:	6
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0