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6-Amino-4-chloro-1H-pyrazolo[3,4-d]pyrimidine

6-Amino-4-chloro-1H-pyrazolo[3,4-d]pyrimidine - CAS 100644-65-3

Catalog:	BB000280
Product Name:	6-Amino-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CAS:	100644-65-3

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Catalog	Size	Price	Stock	Quantity
BB000280	10 g	$398	In stock

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Technical Data

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Computed Properties

IUPAC Name:	4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
Molecular Weight:	169.57
Molecular Formula:	C5H4ClN5
Canonical SMILES:	C1=NNC2=C1C(=NC(=N2)N)Cl
InChI:	InChI=1S/C5H4ClN5/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H3,7,8,9,10,11)
InChI Key:	ASKOHPBJRRSUSJ-UHFFFAOYSA-N
Boiling Point:	504.66 °C at 760 mmHg
Density:	1.771 g/cm³
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
MDL:	MFCD08059805
LogP:	1.16970

Publication Number	Title	Priority Date
KR-20210076693-A	Fused pyrimidine derivatives substituted with a nitrogen-containing heterocyclic ring and their pharmaceutical use	20191216
KR-20210061202-A	Benzonitrile-substituted Fused pyrimidine derivatives and their pharmaceutical use	20191119
WO-2021099837-A1	Adenosine receptor antagonist compounds	20191119
WO-2021099838-A1	Adenosine receptor antagonist compounds	20191119
WO-2021011670-A1	Adenosine a2a receptor antagonists and uses thereof	20190717

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GHS Hazard Statement:	H301 (95.24%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.0155228
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	169.0155228
Rotatable Bond Count:	0
Topological Polar Surface Area:	80.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8