3-Hydrazinobenzonitrile - CAS 17672-26-3

Catalog:	BB013245
Product Name:	3-Hydrazinobenzonitrile
CAS:	17672-26-3
Synonyms:	3-hydrazinylbenzonitrile; 3-hydrazinylbenzonitrile

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Computed Properties

IUPAC Name:	3-hydrazinylbenzonitrile
Description:	3-Hydrazinobenzonitrile (CAS# 17672-26-3) is used in the synthesis of hydrolase and lipase inhibitors which may be used in the therapeutic treatment of obesity.
Molecular Weight:	133.15
Molecular Formula:	C7H7N3
Canonical SMILES:	C1=CC(=CC(=C1)NN)C#N
InChI:	InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2
InChI Key:	SBOSIWQIJOMACM-UHFFFAOYSA-N
Boiling Point:	301.5 ℃ at 760 mmHg
Density:	1.19 g/cm³
Appearance:	Solid
LogP:	1.61718

Publication Number	Title	Priority Date
WO-2021064077-A1	Substituted pyrazolopyrimidines as irak4 inhibitors	20191002
US-2020140427-A1	A process for preparing alectinib or a pharmaceutically acceptable salt thereof	20170705
WO-2019008520-A1	PROCESS FOR THE PREPARATION OF ALECTINIB OR A PHARMACEUTICALLY ACCEPTABLE SALT THEREOF	20170705
EP-3630778-A1	Novel inhibitors of map4k1	20170526
WO-2018215668-A1	Novel inhibitors of map4k1	20170526

PMID	Publication Date	Title	Journal
21579208	20100424	3-[2-(4,4-Dimethyl-2,6-dioxocyclo-hexyl-idene)hydrazin-yl]benzonitrile	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.063997236
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	133.063997236
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9