5-(5-Bromo-3-pyridyl)-1H-tetrazole - CAS 211943-13-4

Catalog:	BB016680
Product Name:	5-(5-Bromo-3-pyridyl)-1H-tetrazole
CAS:	211943-13-4
Synonyms:	3-bromo-5-(2H-tetrazol-5-yl)pyridine

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-5-(2H-tetrazol-5-yl)pyridine
Description:	5-(5-Bromo-3-pyridyl)-1H-tetrazole (CAS# 211943-13-4) is a useful research chemical.
Molecular Weight:	226.03
Molecular Formula:	C6H4BrN5
Canonical SMILES:	C1=C(C=NC=C1Br)C2=NNN=N2
InChI:	InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
InChI Key:	XJGDASCALCDOQH-UHFFFAOYSA-N
Boiling Point:	415.9 °C at 760 mmHg
Melting Point:	240 °C (dec.)(lit.)
Purity:	95 %
Density:	1.85 g/cm³
Appearance:	Solid
MDL:	MFCD02093928
LogP:	1.02420

Publication Number	Title	Priority Date
US-10011593-B2	Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors	20141009
US-2016102081-A1	Heterocycle-substituted Pyridyl Benzothiophenes as Kinase Inhibitors	20141009
US-2017096419-A1	Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors	20141009
US-2017226094-A1	Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors	20141009
US-9359336-B2	Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors	20141009

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Related Functional Groups

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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:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.96501
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.96501
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8