2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole - CAS 104617-49-4

Name: 2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB001436
Product Name:	2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole
CAS:	104617-49-4
Synonyms:	4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

Technical Data

IUPAC Name:	4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Description:	2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole (CAS# 104617-49-4) is an intermediate in the synthesis of Pramipexole (P700755), a dopamine-D2-receptor agonist; an antiparkinsonian agent.
Molecular Weight:	169.25
Molecular Formula:	C7H11N3S
Canonical SMILES:	C1CC2=C(CC1N)SC(=N2)N
InChI:	InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
InChI Key:	DRRYZHHKWSHHFT-UHFFFAOYSA-N
Boiling Point:	359 °C at 760 mmHg
Density:	1.313 g/cm³
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
LogP:	1.82280

GHS Hazard Statement:	H315 (97.44%): 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

Publication Number	Title	Priority Date
CN-112608286-A	Preparation method of high-purity pramipexole	20201228
CN-111018805-A	Synthesis and separation method of pramipexole intermediate	20191226
CN-110734413-A	Preparation method of pramipexole intermediates 2, 6-diamino-4, 5,6, 7-tetrahydrobenzothiazole	20191202
CN-110878067-A	Crystallization process of diamino-4, 5,6, 7-tetrahydrobenzothiazole	20191113
CN-110669024-A	Alkali precipitation method of (S) -2, 6-diamino-4, 5,6, 7-tetrahydrobenzothiazole L-tartrate	20191030

PMID	Publication Date	Title	Journal
20855133	20101101	Synthesis and identification of a new class of antileukemic agents containing 2-(arylcarboxamide)-(S)-6-amino-4,5,6,7-tetrahydrobenzo[d]thiazole	European journal of medicinal chemistry
19506804	20100801	Synthesis and identification of a new class of (S)-2,6-diamino-4,5,6,7-tetrahydrobenzo[d]thiazole derivatives as potent antileukemic agents	Investigational new drugs
15890436	20050801	Novel pyrazinone and pyridinone thrombin inhibitors incorporating weakly basic heterobicyclic P(1)-arginine mimetics	European journal of medicinal chemistry

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.06736854
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	169.06736854
Rotatable Bond Count:	0
Topological Polar Surface Area:	93.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5