5-Hydroxyisoquinoline - CAS 2439-04-5

Catalog:	BB018454
Product Name:	5-Hydroxyisoquinoline
CAS:	2439-04-5
Synonyms:	isoquinolin-5-ol

Technical Data

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Computed Properties

IUPAC Name:	isoquinolin-5-ol
Description:	Reagent used in the preparation of PARP inhibitor.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	C1=CC2=C(C=CN=C2)C(=C1)O
InChI:	InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H
InChI Key:	CSNXUYRHPXGSJD-UHFFFAOYSA-N
Boiling Point:	332.1 °C at 760 mmHg
Purity:	97 %
Density:	1.26 g/cm³
Appearance:	Brown solid
MDL:	MFCD00006906
LogP:	1.94040

Publication Number	Title	Priority Date
CN-113185537-A	Rhodium-catalyzed reaction of 4-phenyloxadiazolone and vinylene carbonate for synthesizing three types of isoquinoline heterocycle	20210520
US-2021323942-A1	Heterocyclic compounds for modulating nr2f6	20200225
WO-2021170658-A1	Heterocyclic compounds for modulating nr2f6	20200225
US-2021147386-A1	Pyrrolidine and piperidine compounds	20191106
WO-2021090245-A1	Pyrrolidine and piperidine compounds	20191106

PMID	Publication Date	Title	Journal
18760383	20081210	Pyrogallol, an active compound from the medicinal plant Emblica officinalis, regulates expression of pro-inflammatory genes in bronchial epithelial cells	International immunopharmacology
18771253	20081009	Multiple and single binding modes of fragment-like kinase inhibitors revealed by molecular modeling, residue type-selective protonation, and nuclear overhauser effects	Journal of medicinal chemistry
12054971	20020614	Reactions of 5-, 6-, 7-, 8-hydroxyquinolines and 5-hydroxyisoquinoline with benzene and cyclohexane in superacids	The Journal of organic chemistry

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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:	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:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	145.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	33.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7