2-chloro-4-methylthiopyrimidine - CAS 49844-93-1

Catalog:	BB026840
Product Name:	2-chloro-4-methylthiopyrimidine
CAS:	49844-93-1
Synonyms:	2-chloro-4-(methylthio)pyrimidine; 2-chloro-4-methylsulfanylpyrimidine

Technical Data

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Computed Properties

IUPAC Name:	2-chloro-4-methylsulfanylpyrimidine
Description:	2-chloro-4-methylthiopyrimidine (CAS# 49844-93-1) is a useful research chemical.
Molecular Weight:	160.62
Molecular Formula:	C5H5ClN2S
Canonical SMILES:	CSC1=NC(=NC=C1)Cl
InChI:	InChI=1S/C5H5ClN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
InChI Key:	VAATWVRXPRDPPM-UHFFFAOYSA-N
Boiling Point:	308.3 °C at 760 mmHg
Purity:	96 %
Density:	1.37 g/cm³
MDL:	MFCD09265490
LogP:	1.85190

Publication Number	Title	Priority Date
WO-2021133809-A1	Inhibitors of mutant forms of egfr	20191223
TW-201940481-A	GCN2 inhibitor and its use	20180129
TW-201941775-A	GCN2 inhibitor and its use	20180129
US-2019233411-A1	Gcn2 inhibitors and uses thereof	20180129
US-2019233425-A1	Gcn2 inhibitors and uses thereof	20180129

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	91
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.9861970
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.9861970
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2