Isoquinoline - CAS 119-65-3

Catalog:	BB004567
Product Name:	Isoquinoline
CAS:	119-65-3
Synonyms:	isoquinoline

Technical Data

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Computed Properties

IUPAC Name:	isoquinoline
Description:	Isoquinoline (CAS# 119-65-3) is used in the synthesis of nitrated indenoisoquinolines as a potent topoisomerase I inhibitor.This compound is a contaminant of emerging concern (CECs).
Molecular Weight:	129.16
Molecular Formula:	C9H7N
Canonical SMILES:	C1=CC=C2C=NC=CC2=C1
InChI:	InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI Key:	AWJUIBRHMBBTKR-UHFFFAOYSA-N
Boiling Point:	242 °C
Melting Point:	24-28 °C
Density:	1.099 g/cm³
Appearance:	Light brown low meltling solid
Storage:	2-8 °C
MDL:	MFCD00006898
LogP:	2.23480

Publication Number	Title	Priority Date
US-2021147442-A1	Organic compound, electroluminescent material, and application thereof	20201030
US-2021104678-A1	Organic compound, electroluminescent material, and use thereof	20200922
US-10975102-B1	Heterocyclic diazenyl pyridinone copper(II) complexes as pharmacological antitumor agents	20200921
US-10954178-B1	Synthesis of haloindenes	20200828
US-2021017196-A1	Compound, display panel and display apparatus	20200806

PMID	Publication Date	Title	Journal
33098838	20210125	Plant isoquinoline alkaloids as potential neurodrugs: A comparative study of the effects of benzo[c]phenanthridine and berberine-based compounds on β-amyloid aggregation	Chemico-biological interactions
32001261	20200201	Contribution of cholinergic system and Nrf2/HO-1 signaling to the anti-amnesic action of 7-fluoro-1,3-diphenylisoquinoline-1-amine in mice	Chemico-biological interactions
31055147	20190715	Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors\xa0of\xa0Mycobacterium tuberculosis IMPDH	European journal of medicinal chemistry
30532965	20181227	Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase δ through a Deconstruction and Regrowth Approach	Journal of medicinal chemistry
29723437	20180701	Heterodimeric O-methyltransferases involved in the biosynthesis of noscapine in opium poppy	The Plant journal : for cell and molecular biology

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Related Functional Groups

Quinoline/Isoquinoline

[91092-92-1]
3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione
[938001-63-9]
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[1031928-21-8]
2-Chloro-7,8-dimethyl-3-phenylquinoline
[1535306-28-5]
6-Fluoro-8-iodoquinolin-2(1H)-one
[4965-34-8]
7-Bromo-2-methylquinoline

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501
Signal Word:	Danger

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.057849228
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	129.057849228
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1