6-Methoxy-2-quinolinecarbonitrile - CAS 5467-79-8

Catalog:	BB028768
Product Name:	6-Methoxy-2-quinolinecarbonitrile
CAS:	5467-79-8
Synonyms:	6-methoxyquinoline-2-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	6-methoxyquinoline-2-carbonitrile
Description:	6-Methoxy-2-quinolinecarbonitrile (CAS# 5467-79-8) is a useful research chemical.
Molecular Weight:	184.19
Molecular Formula:	C11H8N2O
Canonical SMILES:	COC1=CC2=C(C=C1)N=C(C=C2)C#N
InChI:	InChI=1S/C11H8N2O/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11/h2-6H,1H3
InChI Key:	MOBUAKGGKVGTIE-UHFFFAOYSA-N
Boiling Point:	362.2 °C at 760 mmHg
Melting Point:	175-179 °C
Purity:	95 %
Density:	1.23 g/cm³
MDL:	MFCD00023938
LogP:	2.11508

Publication Number	Title	Priority Date
WO-2020094673-A1	Reagents and process for direct c-h functionalization	20181106
EP-3856734-A1	Reagents and process for direct c-h functionalization	20181106
US-2020085980-A1	Caspase-3-triggered molecular self-assembling pet probes and uses thereof	20180914
US-2019256492-A1	Alpha-synuclein ligands	20180219
WO-2015031725-A1	Transition metal-catalyzed imidation of arenes	20130830

PMID	Publication Date	Title	Journal
24440480	20140215	Insights into the mechanism of streptonigrin-induced protein arginine deiminase inactivation	Bioorganic & medicinal chemistry
17011189	20061215	In silico identification and biochemical characterization of novel inhibitors of NQO1	Bioorganic & medicinal chemistry letters
9197978	19970401	Structure-activity relationships in quinoline Reissert derivatives with HIV-1 reverse transcriptase inhibitory activity	Drug design and discovery

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Related Functional Groups

Quinoline/Isoquinoline

[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[36034-54-5]
4-Methoxyisoquinoline
[77156-78-6]
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester
[312713-96-5]
7-Chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
[1245816-24-3]
8-(Tributylstannyl)isoquinoline

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.063662883
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.063662883
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6