7-Bromo-6-chloro-7-deazapurine - CAS 22276-95-5

Catalog:	BB017493
Product Name:	7-Bromo-6-chloro-7-deazapurine
CAS:	22276-95-5
Synonyms:	5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

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Computed Properties

IUPAC Name:	5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Description:	7-Bromo-6-chloro-7-deazapurine (CAS# 22276-95-5) is a useful research chemical.
Molecular Weight:	232.47
Molecular Formula:	C6H3BrClN3
Canonical SMILES:	C1=C(C2=C(N1)N=CN=C2Cl)Br
InChI:	InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
InChI Key:	OXLMTRZWMHIZBY-UHFFFAOYSA-N
Boiling Point:	384.3 °C at 760 mmHg
Purity:	97.0 %
Density:	1.996 g/cm³
MDL:	MFCD09702029
LogP:	2.37380

Publication Number	Title	Priority Date
CN-113354650-A	Preparation method of 4-chloro-7H-pyrrolo [2,3-d ] pyrimidine-5-carbonitrile	20210715
RU-2747991-C1	Tetrahydropyranyl amino-pyrrolopyrimidinone and methods of its use	20200218
WO-2021121276-A1	Fused tetracyclic derivative, preparation method therefor, and medical use thereof	20191217
JP-2020059741-A	Tetrahydropyranylamino-pyrrolopyrimidinone and methods of use thereof	20191216
CN-112979656-A	Compound for targeted degradation of BTK protein	20191212

PMID	Publication Date	Title	Journal
27018889	20160501	Essential biphasic role for JAK3 catalytic activity in IL-2 receptor signaling	Nature chemical biology

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GHS Hazard Statement:	H301 (97.56%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	230.91989
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	230.91989
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3