Choline Tosylate - CAS 55357-38-5

Catalog:	BB029010
Product Name:	Choline Tosylate
CAS:	55357-38-5
Synonyms:	2-hydroxyethyl(trimethyl)ammonium;4-methylbenzenesulfonate; 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

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Computed Properties

IUPAC Name:	2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
Description:	Choline Tosylate (CAS# 55357-38-5) is a useful intermediate as well as a choline acetyltransferase (CHAT) substrate.
Molecular Weight:	275.36
Molecular Formula:	C12H21NO4S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCO
InChI:	InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChI Key:	DVGVMQVOCJNXNJ-UHFFFAOYSA-M
MDL:	MFCD00079051
LogP:	1.66480

Publication Number	Title	Priority Date
WO-2021211436-A1	Idebenone compounds	20200413
WO-2021195548-A1	Oleoylethanolamide compounds	20200327
WO-2021195555-A1	Palmitoylethanolamide compounds	20200327
JP-2021147392-A	Pharmaceutical composition of lipoic acid choline ester salt and treatment method using it	20200313
US-11135239-B1	Pharmaceutical compositions of lipoic acid choline ester salts and methods of treatment using same	20200313

PMID	Publication Date	Title	Journal
11777459	20020111	Efficient synthesis of phospholipids from glycidyl phosphates	The Journal of organic chemistry

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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:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	275.11912932
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	275.11912932
Rotatable Bond Count:	2
Topological Polar Surface Area:	85.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0