5-Amino-4-bromo-3-methylisothiazole - CAS 85508-99-2

Name: 5-Amino-4-bromo-3-methylisothiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037639
Product Name:	5-Amino-4-bromo-3-methylisothiazole
CAS:	85508-99-2
Synonyms:	4-bromo-3-methyl-1,2-thiazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-3-methyl-1,2-thiazol-5-amine
Description:	5-Amino-4-bromo-3-methylisothiazole (CAS# 85508-99-2) is a useful research chemical.
Molecular Weight:	193.06
Molecular Formula:	C4H5BrN2S
Canonical SMILES:	CC1=NSC(=C1Br)N
InChI:	InChI=1S/C4H5BrN2S/c1-2-3(5)4(6)8-7-2/h6H2,1H3
InChI Key:	IICJMPBBIYDDKJ-UHFFFAOYSA-N
Boiling Point:	154.5 °C at 760 mmHg
Density:	1.806 g/cm³
LogP:	2.37740

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2020144638-A1	Dihydroorotate dehydrogenase inhibitors	20190111
TW-202043208-A	Dihydroorotate dehydrogenase inhibitors	20190111
KR-20210114968-A	dihydroorotate dehydrogenase inhibitor	20190111
CN-109867666-B	Aromatic acetamide compound containing isothiazole ring and application thereof	20171202
US-2017044146-A1	Gpr40 agonists for the treatment of type ii diabetes	20150812

Complexity:	90.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.93568
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.93568
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7