2-Acetylphenothiazine - CAS 6631-94-3

Catalog:	BB032989
Product Name:	2-Acetylphenothiazine
CAS:	6631-94-3
Synonyms:	1-(10H-phenothiazin-2-yl)ethanone

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Computed Properties

IUPAC Name:	1-(10H-phenothiazin-2-yl)ethanone
Description:	ML 171is a NADPH oxidase 1 (NOX1) inhibitor. It can block NOX1-dependent ROS generation.
Molecular Weight:	241.31
Molecular Formula:	C14H11NOS
Canonical SMILES:	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
InChI:	InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
InChI Key:	JWGBOHJGWOPYCL-UHFFFAOYSA-N
Boiling Point:	455.7 °C at 760 mmHg
Purity:	≥ 98 % by HPLC
Density:	1.249 g/cm³
Appearance:	Yellow-orange powder
MDL:	MFCD00005017
LogP:	4.23540

Publication Number	Title	Priority Date
WO-2021098715-A1	Phenothiazine ferroptosis inhibitor, preparation method therefor and application thereof	20191121
CN-110340778-A	A kind of auxiliary facility for closing coal mine water treatment facilities	20190716
US-2021008150-A1	Peptidomimetics for the treatment of coronavirus and picornavirus infections	20190605
CN-109748884-A	A kind of iron death inhibitor and the preparation method and application thereof	20190219
CN-109796424-A	A kind of small molecule compound and the preparation method and application thereof inhibiting iron death	20190219

PMID	Publication Date	Title	Journal
32738273	20201015	Cadmium exposure activates NADPH oxidase, renin-angiotensin system and cyclooxygenase 2 pathways in arteries, inducing hypertension and vascular damage	Toxicology letters
25617244	20150401	Cholesteryl ester-transfer protein inhibitors stimulate aldosterone biosynthesis in adipocytes through Nox-dependent processes	The Journal of pharmacology and experimental therapeutics
23940720	20130101	Contribution of NADPH oxidase to membrane CD38 internalization and activation in coronary arterial myocytes	PloS one
21323893	20111001	NOX1, 2, 4, 5: counting out oxidative stress	British journal of pharmacology
21837098	20110701	1-(5,5-Dioxido-10H-phenothia-zin-10-yl)ethanone	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	307
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.05613515
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	241.05613515
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8