4-Thiazolemethanamine - CAS 16188-30-0

Catalog:	BB011795
Product Name:	4-Thiazolemethanamine
CAS:	16188-30-0
Synonyms:	4-thiazolylmethanamine; 1,3-thiazol-4-ylmethanamine

Technical Data

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Computed Properties

IUPAC Name:	1,3-thiazol-4-ylmethanamine
Description:	4-Thiazolemethanamine (CAS# 16188-30-0) is used as a reactant in the preparation of quinazoline antifolate thymidylate synthase inhibitors via replacement of glutamic acid.
Molecular Weight:	114.17
Molecular Formula:	C4H6N2S
Canonical SMILES:	C1=C(N=CS1)CN
InChI:	InChI=1S/C4H6N2S/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
InChI Key:	YFEQTUUFQKDATK-UHFFFAOYSA-N
Boiling Point:	220.6 ℃ at 760 mmHg
Density:	1.239 g/cm³
LogP:	1.30210

Publication Number	Title	Priority Date
WO-2021122513-A1	Composition for lice control	20191216
US-2021015829-A1	Cyclic trex1 inhibitors	20190408
WO-2020123674-A1	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212
TW-202035359-A	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212
EP-3893645-A1	Substituted arylmethylureas and heteroarylmethylureas, analogues thereof, and methods using same	20181212

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Related Functional Groups

Oxazole/Thiazole

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	57.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.02516937
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	114.02516937
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2