5-methoxy-1,3-benzothiazol-2-amine - CAS 54346-87-1

Catalog:	BB028610
Product Name:	5-methoxy-1,3-benzothiazol-2-amine
CAS:	54346-87-1
Synonyms:	5-methoxy-1,3-benzothiazol-2-amine; 5-methoxy-1,3-benzothiazol-2-amine

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Computed Properties

IUPAC Name:	5-methoxy-1,3-benzothiazol-2-amine
Description:	5-methoxy-1,3-benzothiazol-2-amine (CAS# 54346-87-1) is a useful research chemical.
Molecular Weight:	180.23
Molecular Formula:	C8H8N2OS
Canonical SMILES:	COC1=CC2=C(C=C1)SC(=N2)N
InChI:	InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
InChI Key:	OMIHQJBWAPWLBO-UHFFFAOYSA-N
Boiling Point:	347.5 °C at 760 mmHg
Density:	1.359 g/cm³
MDL:	MFCD00464314
LogP:	2.46830

Publication Number	Title	Priority Date
US-2019183865-A1	Nsd family inhibitors and methods of treatment therewith	20171207
WO-2019113469-A1	Nsd family inhibitors and methods of treatment therewith	20171207
CN-110869360-A	Phenylacetamides as ROCK inhibitors	20170712
EP-3652164-A1	Phenylacetamides as inhibitors of rock	20170712
KR-20200028424-A	Phenylacetamide as ROCK inhibitor	20170712

PMID	Publication Date	Title	Journal
20190436	20100301	Synthesis and anticonvulsant activity of some 7-alkoxy-2H-1,4-benzothiazin-3(4H)-ones and 7-alkoxy-4H-[1,2,4]triazolo[4,3-d]benzo[b][1,4]thiazines	Chemical & pharmaceutical bulletin

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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:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.03573406
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.03573406
Rotatable Bond Count:	1
Topological Polar Surface Area:	76.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2