isoquinolin-N-oxide

HCID 290378CAS 1532-72-5

Substructure search Find similar structures

Basic information

Standard SMILES: [O-][n+]1ccc2ccccc2c1
InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N
Molecular formula: C9H7NO
Average molar mass: 145.16 g/mol
Monoisotopic mass: 145.05276384

Overview

Isoquinoline N-oxide is a member of isoquinolines.

Names & identifiers

Preferred name: isoquinolin-N-oxide
IUPAC: 2-oxidoisoquinolin-2-ium
English name: ISOQUINOLINE N-OXIDE
Molecular formula: C9H7NO
Molecular weight: 145.16

Names & synonyms

Isoquinoline N-oxideIsoquinoline, 2-oxideIsoquinolin-N-oxideEINECS 216-242-7NSC 153684DTXSID80165282RefChem:149891Isoquinoline, 2-oxide (8CI)DTXCID6087773Isoquinoline, 2-oxide (8CI)(9CI)216-242-7RZIAABRFQASVSW-UHFFFAOYSA-N

Show more names

isoquinoline-oxideIsoquinoline N<2-OxylatoisoquinoliniumIsoquinoline N-oxide 98%Isoquinoline-N-oxide,94%

1532-72-5Isoquinoline 2-oxideIsoquinoline oxideIsoquinoline-N-oxide2-oxidoisoquinolin-2-iumMFCD00006903ISOQUINOLINEN-OXIDE2-Oxylatoisoquinoline-2-ium

Database identifiers

CAS: 1532-72-5
PubChem CID: 290378
DTXSID: DTXSID80165282
ChEMBL: CHEMBL192697
ChEBI: CHEBI:185907
EC Number: 216-242-7
Nikkaji: J113.972J

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 103 · 103-105 °C(lit.)
Boiling point: 170 °C · 170°C 3mm
Density: 1.1555 · 1.1555 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
Flash point: 170 °C/3mm · 170°C/3mm
storage temp.: Inert atmosphere,Room Temperature
pka: 0.74 · 0.74±0.30(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Orange
Sensitive: Hygroscopic
BRN: 114345 · 114345
InChI: 1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc2ccccc2c1
CAS DataBase Reference: 1532 · 1532-72-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Risk Statements: 36 · 36/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 2933499090 · 2933499090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

wgk: 3
hs_code: 2933499090
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/MetabolitesIsoquinoline N-oxide is a known human metabolite of isoquinoline.

Applications · 2 items

UsesIsoquinoline n-oxide an isoquinoline metabolite.

General DescriptionPhotochemical isomerization of isoquinoline N-oxide in methanol or water has been investigated by steady-light irradiation and flash spectroscopy. It is a useful intermediate for isoquinoline derivatives. It causes the oxidation of fullerene C60 under ultrasonic irradiation in air.