4-Bromo-2-(methylthio)pyrimidine - CAS 959236-97-6

Catalog:	BB041887
Product Name:	4-Bromo-2-(methylthio)pyrimidine
CAS:	959236-97-6
Synonyms:	4-bromo-2-(methylthio)pyrimidine; 4-bromo-2-methylsulfanylpyrimidine

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-2-methylsulfanylpyrimidine
Description:	4-Bromo-2-(methylthio)pyrimidine (CAS# 959236-97-6) is a useful research chemical.
Molecular Weight:	205.08
Molecular Formula:	C5H5BrN2S
Canonical SMILES:	CSC1=NC=CC(=N1)Br
InChI:	InChI=1S/C5H5BrN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChI Key:	TZSQAGYDWPPKPE-UHFFFAOYSA-N
Boiling Point:	281.2 °C at 760 mmHg
Density:	1.72 g/cm³
Appearance:	Solid
Storage:	Inert atmosphere, Store in freezer, under -20 °C
LogP:	1.96100

Publication Number	Title	Priority Date
KR-20210021298-A	Purine inhibitor	20180511
CN-109996800-A	The crystal of pyrido [3,4-d] pyrimidine derivatives or its solvate	20161128
CN-110036012-A	Pyrido [3,4-d] pyrimidine derivatives and its pharmaceutically acceptable salt	20161128
AU-2017226004-A1	Inhibitors of WDR5 protein-protein binding	20160301
CN-109195965-A	The inhibitor that WDR5 protein-protein combines	20160301

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, 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:	203.93568
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.93568
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1