5-Nitroisoquinoline - CAS 607-32-9

Catalog:	BB030785
Product Name:	5-Nitroisoquinoline
CAS:	607-32-9
Synonyms:	5-nitroisoquinoline

Technical Data

Safety and Hazards

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Literatures

Computed Properties

IUPAC Name:	5-nitroisoquinoline
Description:	5-Nitroisoquinoline (CAS# 607-32-9) is a compound useful in organic synthesis.
Molecular Weight:	174.16
Molecular Formula:	C9H6N2O2
Canonical SMILES:	C1=CC2=C(C=CN=C2)C(=C1)[N+](=O)[O-]
InChI:	InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChI Key:	PYGMPFQCCWBTJQ-UHFFFAOYSA-N
Boiling Point:	340 ℃
Melting Point:	106-110 ℃
Purity:	95 %
Density:	1.354 g/cm³
Appearance:	Light yellow crystal powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00006905
LogP:	2.66620

Publication Number	Title	Priority Date
WO-2021032148-A1	Aminopyrazine compounds as hpk1 inhibitor and the use thereof	20190821
WO-2021028928-A1	System and method for determining onset and disease progression	20190813
US-2021261540-A1	Inhibitors of sarm1	20180607
JP-2019197634-A	Non-aqueous electrolyte	20180508
CN-108558758-A	A kind of synthetic method of 4- fluorine isoquinolin -5- amine	20180412

PMID	Publication Date	Title	Journal
22728969	20121001	Experimental and theoretical quantum chemical investigations of 8-hydroxy-5-nitroquinoline	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18661950	20080905	Selective ortho methylation of nitroheteroaryls by vicarious nucleophilic substitution	The Journal of organic chemistry
12480303	20030201	Implication of nitro group reduction in the mutagenic and chromosome damaging activities of 22 new 5-nitroisoquinolines by the Salmonella mutagenicity test and the cytokinesis-blocked micronucleus assay	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
12393141	20021101	An expeditious synthesis of cytotoxic pyrroloisoquinoline derivatives. Structure-activity comparative studies with isomeric pyrroloquinolines	European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences

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Related Functional Groups

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4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester
[312713-96-5]
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[7651-83-4]
7-Isoquinolinol
[27356-52-1]
2-Ethyl-3-methylquinoline

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.042927438
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	174.042927438
Rotatable Bond Count:	0
Topological Polar Surface Area:	58.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9