5-(o-Tolyl)tetrazole - CAS 51449-86-6

Catalog:	BB027446
Product Name:	5-(o-Tolyl)tetrazole
CAS:	51449-86-6
Synonyms:	5-(2-methylphenyl)-2H-tetrazole; 5-(2-methylphenyl)-2H-tetrazole

Technical Data

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Computed Properties

IUPAC Name:	5-(2-methylphenyl)-2H-tetrazole
Description:	5-(o-Tolyl)tetrazole (CAS# 51449-86-6 ) is a useful research chemical.
Molecular Weight:	160.18
Molecular Formula:	C8H8N4
Canonical SMILES:	CC1=CC=CC=C1C2=NNN=N2
InChI:	InChI=1S/C8H8N4/c1-6-4-2-3-5-7(6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
InChI Key:	MTBUOESFHRORQT-UHFFFAOYSA-N
Boiling Point:	343 °C at 760 mmHg
Density:	1.241 g/cm³
MDL:	MFCD03093095
LogP:	1.17510

Publication Number	Title	Priority Date
WO-2021127337-A1	Trpml modulators	20191219
WO-2020023356-A1	Inhibitors of indoleamine 2,3-dioxygenase and methods of their use	20180723
CN-107286110-A	Application of the tetrazole compound in antiepileptic	20160403
EP-3353167-B1	Modulators of indoleamine 2,3-dioxygenase	20150924
WO-2017051353-A1	Modulators of indoleamine 2,3-dioxygenase	20150924

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Related Functional Groups

Triazole/Tetrazole

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	150
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.074896272
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	160.074896272
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5