2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one - CAS 10514-70-2

Catalog:	BB001563
Product Name:	2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CAS:	10514-70-2
Synonyms:	2,2-dimethyl-4H-1,4-benzoxazin-3-one; 2,2-dimethyl-4H-1,4-benzoxazin-3-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2,2-dimethyl-4H-1,4-benzoxazin-3-one
Description:	2,2-Dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one (CAS# 10514-70-2) is being studied as a possible PARP-1 inhibitor.
Molecular Weight:	177.20
Molecular Formula:	C10H11NO2
Canonical SMILES:	CC1(C(=O)NC2=CC=CC=C2O1)C
InChI:	InChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
InChI Key:	LJRUKUQEIHJTEL-UHFFFAOYSA-N
Appearance:	Solid
LogP:	1.88120

Publication Number	Title	Priority Date
EP-3448859-A1	Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators	20170320
EP-3448859-B1	Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators	20170320
EP-3483164-A1	Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators	20170320
EP-3483164-B1	Pyrrolopyrrole compositions as pyruvate kinase (pkr) activators	20170320
ES-2747768-T3	Pyrrolopyrrole compositions as pyruvate kinase activators (PKR)	20170320

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Related Functional Groups

Benzoxazines

[1365965-22-5]
2,2-Dimethyl-5-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
[627870-58-0]
6-Ethynyl-2H-benzo[b][1,4]oxazin-3(4H)-one
[148890-63-5]
5-Amino-2H-benzo[b][1,4]oxazin-3(4H)-one
[928256-37-5]
6-Methoxy-2,2-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
[688363-48-6]
8-Bromo-2H-1,4-benzoxazin-3(4H)-one
[121564-96-3]
6-Bromo-8-chloro-2H-benzo[b][1,4]oxazin-3(4H)-one

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.078978594
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.078978594
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5