7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one - CAS 90814-91-8

Catalog:	BB039962
Product Name:	7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one
CAS:	90814-91-8
Synonyms:	7-bromo-4H-1,4-benzothiazin-3-one

Technical Data

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Computed Properties

IUPAC Name:	7-bromo-4H-1,4-benzothiazin-3-one
Description:	7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one (CAS# 90814-91-8) is a useful research chemical.
Molecular Weight:	244.11
Molecular Formula:	C8H6BrNOS
Canonical SMILES:	C1C(=O)NC2=C(S1)C=C(C=C2)Br
InChI:	InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChI Key:	MDFPWMKBRDOSGB-UHFFFAOYSA-N
Boiling Point:	397.2 °C at 760 mmHg
Melting Point:	210-214 °C (lit.)
Purity:	95 %
Density:	1.689 g/cm³
MDL:	MFCD02660583
LogP:	2.63130

Publication Number	Title	Priority Date
WO-2019217307-A1	Kras g12c inhibitors	20180507
EP-3790551-A1	Kras g12c inhibitors	20180507
EP-3134408-A1	FACTOR XIa INHIBITORS	20140422
US-10093683-B2	Factor XIa inhibitors	20140422
US-2017044183-A1	FACTOR XIa INHIBITORS	20140422

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Related Functional Groups

Thiazines

[1025-15-6]
1,3,5-Triallyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
[90814-91-8]
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[5333-05-1]
7-Chloro-2H-1,4-benzothiazin-3(4H)-one
[22726-30-3]
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[92-39-7]
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GHS Hazard Statement:	H317 (90.48%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	242.93535
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	242.93535
Rotatable Bond Count:	0
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1