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Merck
CN

145289

4-Chloro-2-methylthiopyrimidine

98%

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About This Item

Empirical Formula (Hill Notation):
C5H5ClN2S
CAS Number:
49844-90-8
Molecular Weight:
160.62
NACRES:
NA.22
PubChem Substance ID:
24848713
UNSPSC Code:
12352100
EC Number:
256-500-6
MDL number:
MFCD00006083
Assay:
98%

Key Documents

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Product Name

4-Chloro-2-methylthiopyrimidine, 98%

InChI key

DFOHHQRGDOQMKG-UHFFFAOYSA-N

InChI

1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

SMILES string

CSc1nccc(Cl)n1

assay

98%

refractive index

n20/D 1.6 (lit.)

bp

139-140 °C/36 mmHg (lit.)

mp

−2 °C (lit.)

density

1.381 g/mL at 25 °C (lit.)

functional group

chloro
thioether

Quality Level

200

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Application

4-Chloro-2-methylthiopyrimidine was used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It was used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors. It was used as building block in medicinal chemistry synthesis.

pictograms

Corrosion
GHS05

signalword

Danger

hcodes

H314

Hazard Classifications

Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
06214EH
06525DH
01520PE
01220PE
05428JE

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David D Davey et al.
Journal of medicinal chemistry, 50(6), 1146-1157 (2007-02-24)
By the screening of a combinatorial library for inhibitors of nitric oxide (NO) formation by the inducible isoform of nitric oxide synthase (iNOS) using a whole-cell assay, 2-(imidazol-1-yl)pyrimidines were identified. Compounds were found to inhibit the dimerization of iNOS monomers
Peter J Manley et al.
Bioorganic & medicinal chemistry letters, 13(10), 1673-1677 (2003-05-06)
2,4-Disubstituted pyrimidines were synthesized as a novel class of KDR kinase inhibitors. Evaluation of the SAR of the screening lead compound 1 (KDR IC(50)=105 nM, Cell IC(50)=8% inhibition at 500 nM) led to the potent 3,5-dimethylaniline derivative 2d (KDR IC(50)=6
Pyrimidines. XIII. 2-and 6-substituted 4-pyrimidinecarboxylic acids.
Daves GD, et al.
Journal of Heterocyclic Chemistry, 1(3), 130-133 (1964)
Mark H Norman et al.
Journal of medicinal chemistry, 50(15), 3497-3514 (2007-06-26)
The vanilloid receptor-1 (VR1 or TRPV1) is a member of the transient receptor potential (TRP) family of ion channels and plays a role as an integrator of multiple pain-producing stimuli. From a high-throughput screening assay, measuring calcium uptake in TRPV1-expressing
Regan J Anderson et al.
The Journal of organic chemistry, 70(16), 6204-6212 (2005-07-30)
The total synthesis of the marine alkaloid variolin B has been achieved in 8 steps and 17% overall yield, starting from commercially available 4-chloro-2-methylthiopyrimidine. The key reaction involves the tandem deoxygenation and cyclization of a triarylmethanol using a combination of

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