Pramipexole Impurity 33 - CAS 17557-67-4

Name: Pramipexole Impurity 33
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB013151
Product Name:	Pramipexole Impurity 33
CAS:	17557-67-4
Synonyms:	2-Amino-6-(methylsulfonyl)benzothiazole; 6-(methylsulfonyl)-1,3-benzothiazol-2-amine; 2-Amino-6-methylsulfonylbenzothiazole; 2-Benzothiazolamine, 6-(methylsulfonyl)-

Technical Data

IUPAC Name:	6-methylsulfonyl-1,3-benzothiazol-2-amine
Description:	An impurity of Pramipexole which is a thiazole derivative usually used as a D2-receptor agonist.
Molecular Weight:	228.29
Molecular Formula:	C8H8N2O2S2
Canonical SMILES:	CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)N
InChI:	InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChI Key:	ZYHNHJAMVNINSY-UHFFFAOYSA-N
Boiling Point:	500.8 °C at 760 mmHg
Purity:	97 %
Density:	1.518 g/cm³
Solubility:	Soluble in DMSO
Appearance:	Solid
Storage:	Store at -20 °C
LogP:	2.94400

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
KR-20210076879-A	Novel pyrimidine derivatives and use thereof	20191216
WO-2021125803-A1	Novel pyrimidin derivative and use thereof	20191216
US-2020071316-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180809
WO-2020033782-A1	Activators of the retinoic acid inducible gene "rig-1" pathway and methods of use thereof	20180809
CA-3049165-A1	Expansion of tumor infiltrating lymphocytes with potassium channel agonists and therapeutic uses thereof	20170106

PMID	Publication Date	Title	Journal
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology
14506917	20030601	Zinc complexes of benzothiazole-derived Schiff bases with antibacterial activity	Journal of enzyme inhibition and medicinal chemistry
11425528	20010709	Biological evaluation of hepatitis C virus helicase inhibitors	Bioorganic & medicinal chemistry letters

Complexity:	312
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.00271985
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.00271985
Rotatable Bond Count:	1
Topological Polar Surface Area:	110 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3