4-CHLORO-7-TOSYL-7H-PYRROLO[2,3-D]PYRIMIDINE CAS#: 479633-63-1 • ChemWhat

4-CHLORO-7-TOSYL-7H-PYRROLO[2,3-D]PYRIMIDINE CAS#: 479633-63-1; ChemWhat Code: 771333

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Patent Information
Patent ID	Title	Publication Date
US2019/308972	PREPARATION METHOD FOR AND INTERMEDIATE OF PYRROLO SIX-MEMBERED HETEROAROMATIC RING DERIVATIVE	2019
TW2018/37039	PREPARATION METHOD FOR PYRROLE SIX-MEMBERED HETEROARYL RING DERIVATIVE AND INTERMEDIATE THEREOF	2018
CN106946917	New synthesis methods of JCK inhibitor baricitinib and intermediate thereof	2017

Melting Point, °C

147 – 149

140.2 – 147.7

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Original Text (NMR Spectroscopy)
Chemical shifts	1H	chloroform-d1	‘H NMR (400 MHz, CDCh) 8: 8.76 (s, 1H), 8.08 (d, 2H), 7.77 (d, 1H), 4.32 (d, 2H), 6.70 (d, 1H), 2.40 (s, 3H).
Chemical shifts, Spectrum	13C	dichloromethane-d2
Chemical shifts	1H	Chemical shifts	¹H NMR (DMSO-d6, 400 MHz) δ 8.78 (s, 1H), 8.10 (d, 2H), 7.79 (d, 1H), 7.34 (d, 2H), 6.72 (d, 1H), 2.41 (s, 3H) ppm;

Description (Mass Spectrometry)

liquid chromatography mass spectrometry (LCMS), electron impact (EI), spectrum

electrospray ionisation (ESI), spectrum

high resolution mass spectrometry (HRMS), IT (ion trap), spectrum

liquid chromatography mass spectrometry (LCMS), electron impact (EI), spectrum

Conditions	Yield
With potassium carbonate In lithium hydroxide monohydrate at 100℃; for 16h;	90%
With potassium carbonate In tetrahydrofuran; lithium hydroxide monohydrate at 20℃; Reflux;	85.5%
With potassium carbonate In tetrahydrofuran; lithium hydroxide monohydrate at 20℃; Reflux;	85.5%
With potassium carbonate In lithium hydroxide monohydrate for 16h; Reflux; Inert atmosphere;	1.24g
With potassium carbonate In tetrahydrofuran at 70 – 80℃; Large scale;	70kg

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement Codes	P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (The corresponding statement to each P-code can be found at the GHS Classification page.)

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	2 years
Market Price	USD

Use Pattern

Commonly used as an intermediate of tofacitinib.


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Product Name	4-CHLORO-7-TOSYL-7H-PYRROLO[2,3-D]PYRIMIDINE CAS#: 479633-63-1
IUPAC Name	4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
Molecular Structure
CAS Registry Number	479633-63-1
EINECS Number	No data available
MDL Number	MFCD09907939
Beilstein Registry Number	No data available
Synonyms	4-chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine4-chloro-7-(p-toluenesulfonyl)pyrrolo[2,3-d]pyrimidine4-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine4-chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine4-chloro-7-tosyl-pyrrolo[2,3-d]pyrimidine4-chloro-7-(p-tolylsulfonyl)pyrrolo[2,3-d]pyrimidine
Molecular Formula	C₁₃H₁₀ClN₃O₂S
Molecular Weight	307.755
InChI	InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
InChI Key	BTOJSYRZQZOMOK-UHFFFAOYSA-N
Canonical SMILES	Cc1ccc(cc1)S(=O)(=O)n2ccc3c2ncnc3Cl