Isoquinoline N-oxide - CAS 1532-72-5

Catalog:	BB010873
Product Name:	Isoquinoline N-oxide
CAS:	1532-72-5
Synonyms:	2-oxidoisoquinolin-2-ium

Technical Data

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Computed Properties

IUPAC Name:	2-oxidoisoquinolin-2-ium
Description:	Isoquinoline n-oxide an isoquinoline metabolite.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	C1=CC=C2C=[N+](C=CC2=C1)[O-]
InChI:	InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChI Key:	RZIAABRFQASVSW-UHFFFAOYSA-N
Boiling Point:	170 °C / 3 mmHg
Density:	1.13 g/cm³
MDL:	MFCD00006903
LogP:	2.26830

Publication Number	Title	Priority Date
CN-112574107-A	Synthesis method of atropisomeric 1-arylisoquinoline N-oxide and derivatives thereof	20201218
WO-2021202914-A1	Separation of rare earth elements	20200402
WO-2021138298-A1	Malt1 modulators and uses thereof	20191230
WO-2021115432-A1	Novel quinazoline-containing compound, and intermediate thereof and use thereof	20191211
CN-110256342-A	A kind of synthetic method of 2- cyano-quinoline derivatives	20190716

PMID	Publication Date	Title	Journal
22274290	20120501	Generation of diverse 1-imidazolylisoquinolines via silver triflate-catalyzed reaction of 2-alkynylbenzaldoxime with imidazole	Molecular diversity
22180132	20120206	Nickel-catalyzed cyclization of ortho-iodoketoximes and ortho-iodoketimines with alkynes: synthesis of highly substituted isoquinolines and isoquinolinium salts	Chemistry, an Asian journal
18341275	20080416	On the mechanism of asymmetric allylation of aldehydes with allyltrichlorosilanes catalyzed by QUINOX, a chiral isoquinoline N-oxide	Journal of the American Chemical Society
15857133	20050505	Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk)	Journal of medicinal chemistry
15047355	20040401	The oxidation of fullerene[C60] with various amine N-oxides under ultrasonic irradiation	Ultrasonics

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Related Functional Groups

Quinoline/Isoquinoline

[203506-30-3]
2-Amino-6-methoxy-3-methylquinoline
[938459-19-9]
2-Chloro-4-methyl-7-(methylthio)quinoline
[361982-79-8]
2-Chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[4965-34-8]
7-Bromo-2-methylquinoline

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.052763847
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	145.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	25.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3