3-Bromo-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one - CAS 54738-73-7

Catalog:	BB028809
Product Name:	3-Bromo-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one
CAS:	54738-73-7
Synonyms:	3-bromo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one; 3-bromo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Description:	3-Bromo-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one (CAS# 54738-73-7) is a useful research chemical.
Molecular Weight:	215.01
Molecular Formula:	C5H3BrN4O
Canonical SMILES:	C1=NC2=NNC(=C2C(=O)N1)Br
InChI:	InChI=1S/C5H3BrN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)
InChI Key:	KAHCKNUEZSETEP-UHFFFAOYSA-N
Boiling Point:	473.096 °C at 760 mmHg
Density:	2.236 g/cm³
MDL:	MFCD00835293
LogP:	0.40870

Publication Number	Title	Priority Date
EP-3386591-A1	Heteroaromatic nmda receptor modulators and uses thereof	20151209
EP-3386591-B1	Heteroaromatic nmda receptor modulators and uses thereof	20151209
JP-2018536685-A	Heteroaromatic NMDA receptor modulators and uses thereof	20151209
US-10626122-B2	Heteroaromatic NMDA receptor modulators and uses thereof	20151209
US-2018362541-A1	Heteroaromatic nmda receptor modulators and uses thereof	20151209

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Related Functional Groups

Purines

[309947-91-9]
2-(tert-Butoxycarbonylamino)-9H-purine-6(1H)-one
[1214-39-7]
N6-Benzyladenine
[177966-67-5]
N6-Isopentenyladenine hydrochloride
[20755-15-1]
2-Amino-7-benzyl-1,7-dihydro-6H-purin-6-one hydrochloride
[1378263-50-3]
8-Ethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
[1681-15-8]
2-Chloro-9H-purine

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.94902
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	213.94902
Rotatable Bond Count:	0
Topological Polar Surface Area:	70.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4