2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole - CAS 1014-25-1

Name: 2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB000509
Product Name:	2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CAS:	1014-25-1
Synonyms:	5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

Technical Data

IUPAC Name:	5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole (CAS# 1014-25-1) is a thiadiazole derivative that is potent and selective human adenosine A3 receptor antagonist. It is also used as a reactant in the synthesis of substituted thiadiazolyl(styryl)quinazolinones with anticonvulsant, sedative-hypnotic, and CNS depressant activities.
Molecular Weight:	207.25
Molecular Formula:	C9H9N3OS
Canonical SMILES:	COC1=CC=C(C=C1)C2=NN=C(S2)N
InChI:	InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
InChI Key:	UJBCFMCQLVRXBQ-UHFFFAOYSA-N
Boiling Point:	393.1 °C at 760 mmHg
Purity:	95 %
Density:	1.32 g/cm³
Appearance:	White to brown solid
MDL:	MFCD00813220
LogP:	2.37710

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

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PMID	Publication Date	Title	Journal
21587933	20100618	2-(4-Fluoro-benzyl-idene)-N-(4-meth-oxy-benzylidene)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online
21201099	20080906	(2R)-2-Cinnamoylamino-N-[5-(4-methoxy-phen-yl)-1,3,4-thia-diazol-2-yl]propanamide	Acta crystallographica. Section E, Structure reports online
19048783	20080901	[Synthesis and antibacterial activity of imidazothiadiazoles and heterocyclic-amine Mannich-base hydrochloride]	Yao xue xue bao = Acta pharmaceutica Sinica

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.04663309
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	207.04663309
Rotatable Bond Count:	2
Topological Polar Surface Area:	89.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7