5-(5-Bromo-2-thienyl)-1H-tetrazole solution - CAS 211943-12-3

Catalog:	BB016679
Product Name:	5-(5-Bromo-2-thienyl)-1H-tetrazole solution
CAS:	211943-12-3
Synonyms:	5-(5-bromothiophen-2-yl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(5-bromothiophen-2-yl)-2H-tetrazole
Description:	5-(5-Bromo-2-thienyl)-1H-tetrazole solution (CAS# 211943-12-3) is a useful research chemical.
Molecular Weight:	231.07
Molecular Formula:	C5H3BrN4S
Canonical SMILES:	C1=C(SC(=C1)Br)C2=NNN=N2
InChI:	InChI=1S/C5H3BrN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
InChI Key:	GJHHXCMGAACACG-UHFFFAOYSA-N
Boiling Point:	157-158 °C
Density:	1.952 g/cm³
Solubility:	Insoluble in water
Appearance:	Cream crystalline powder
MDL:	MFCD01075734
LogP:	1.69070

Publication Number	Title	Priority Date
WO-2020161375-A2	Method for obtaining glycoconjugates	20190204
EP-2461811-A1	Macrocyclic serine protease inhibitors useful against viral infections, particularly hcv	20090805
US-2011129443-A1	Macrocyclic serine protease inhibitors	20090805
WO-2011017389-A1	Macrocyclic serine protease inhibitors useful against viral infections, particularly hcv	20090805
EP-2417134-A1	Macrocyclic serine protease inhibitors	20090408

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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:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.92618
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.92618
Rotatable Bond Count:	1
Topological Polar Surface Area:	82.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9