3-Hydroxyisoquinoline - CAS 7651-81-2

Catalog:	BB035595
Product Name:	3-Hydroxyisoquinoline
CAS:	7651-81-2
Synonyms:	2H-isoquinolin-3-one

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	2H-isoquinolin-3-one
Description:	3-Hydroxyisoquinoline (CAS# 7651-81-2) is a compound used in a polymeric mixture of polyvinyl alcohol (PVA) along with Nile Red to produce white light through Förster resonance energy transfer.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	C1=CC2=CC(=O)NC=C2C=C1
InChI:	InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChI Key:	GYPOFOQUZZUVQL-UHFFFAOYSA-N
Boiling Point:	551.9 ℃ at 760 mmHg
Purity:	97.0 %
Density:	1.23 g/cm³
Solubility:	Water : Insoluble
Appearance:	Color white crystalline
MDL:	MFCD00075524
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
CN-112972609-A	New anti-tumor application of seven-ingredient safflower special-success prescription	20210309
WO-2021114313-A1	Ion channel antagonists/blockers and uses thereof	20191214
US-2021147386-A1	Pyrrolidine and piperidine compounds	20191106
WO-2021090245-A1	Pyrrolidine and piperidine compounds	20191106

PMID	Publication Date	Title	Journal
17511432	20070614	Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study	The journal of physical chemistry. A
15638076	20041201	[Inhibition of the arachidonic acid cascade by aza-2-aryl-1,4-naphthoquinone derivatives]	Die Pharmazie

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Related Functional Groups

Quinoline/Isoquinoline

[938459-19-9]
2-Chloro-4-methyl-7-(methylthio)quinoline
[361982-79-8]
2-Chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline
[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[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
[19490-87-0]
7-Methoxy-2-methylquinoline

GHS Hazard Statement:	H302 (88.89%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Danger

Complexity:	319
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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	145.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6