3,4-Dihydro-2H-1,4-benzoxazine - CAS 5735-53-5

Catalog:	BB029660
Product Name:	3,4-Dihydro-2H-1,4-benzoxazine
CAS:	5735-53-5
Synonyms:	3,4-dihydro-2H-1,4-benzoxazine; 3,4-dihydro-2H-1,4-benzoxazine

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-2H-1,4-benzoxazine
Description:	3,4-Dihydro-2H-1,4-benzoxazine (CAS# 5735-53-5) is a useful research chemical.
Molecular Weight:	135.16
Molecular Formula:	C8H9NO
Canonical SMILES:	C1COC2=CC=CC=C2N1
InChI:	InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
InChI Key:	YRLORWPBJZEGBX-UHFFFAOYSA-N
Boiling Point:	250.6 °C at 760 mmHg
Density:	1.095 g/cm³
MDL:	MFCD09026844
LogP:	1.62890

Publication Number	Title	Priority Date
CN-113149858-A	Synthesis method of intermolecular N-N bonding and compound correspondingly synthesized	20210122
CN-112194667-A	Substituted 1, 4-benzoxazine dinitrogen compound and preparation method and application thereof	20201106
CN-112194667-B	Substituted 1, 4-benzoxazine-diazepine compound and preparation method and application thereof	20201106
CN-112010819-A	Benzamide-containing benzo-hexahydric heterocyclic derivative and application thereof in antitumor drugs	20200915
WO-2021210586-A1	Condensed heterocyclic compound	20200414

PMID	Publication Date	Title	Journal
24900877	20140508	Development of novel benzomorpholine class of diacylglycerol acyltransferase I inhibitors	ACS medicinal chemistry letters
22365562	20120401	Fluorinated dual antithrombotic compounds based on 1,4-benzoxazine scaffold	European journal of medicinal chemistry
20039606	20100205	Regioselective synthesis of heterocycles containing nitrogen neighboring an aromatic ring by reductive ring expansion using diisobutylaluminum hydride and studies on the reaction mechanism	The Journal of organic chemistry
18729445	20080925	3,4-Dihydro-2H-1,4-benzoxazine derivatives combining thrombin inhibitory and glycoprotein IIb/IIIa receptor antagonistic activity as a novel class of antithrombotic compounds with dual function	Journal of medicinal chemistry
18644721	20080815	Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines	Bioorganic & medicinal chemistry letters

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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
[1781048-50-7]
8-Methoxy-1H-benzo[d][1,3]oxazin-2(4H)-one
[627870-58-0]
6-Ethynyl-2H-benzo[b][1,4]oxazin-3(4H)-one
[82419-29-2]
7,8-Difluoro-3,4-dihydro-2H-1,4-benzoxazine
[688363-48-6]
8-Bromo-2H-1,4-benzoxazin-3(4H)-one
[132522-81-7]
5-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one

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GHS Hazard Statement:	H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	135.068413911
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	135.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	21.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7