1(2H)-Isoquinolinone

HCID 10284CAS 491-30-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=c1[nH]ccc2ccccc12
InChIKey
VDBNYAPERZTOOF-UHFFFAOYSA-N
Molecular formula
C9H7NO
Average molar mass
145.16 g/mol
Monoisotopic mass
145.05276384

Overview

Isoquinolin-1(2H)-one is a member of isoquinolines.

Names & identifiers

Preferred name
1(2H)-Isoquinolinone
IUPAC
2H-isoquinolin-1-one
English name
Isocarbostyril
Molecular formula
C9H7NO
Molecular weight
145.16

Names & synonyms

1-Hydroxyisoquinoline491-30-5Isocarbostyril1-Isoquinolinol1(2H)-ISOQUINOLINONE1(2H)-Isoquinolone95EG3HGG1PNSC-27273DTXSID10197677RefChem:791687DTXCID70120168207-732-1
Show more names
1-HIQNSC 272731-Isoquinolone
Isoquinolin-1(2H)-oneisoquinolin-1-ol2H-Isoquinolin-1-one489453-23-8Isoquinolin-1-one87602-67-31,2-dihydroisoquinolin-1-oneisoquinolinol

Database identifiers

CAS
491-30-5
PubChem CID
10284
DTXSID
DTXSID10197677
ChEMBL
CHEMBL339695
ChEBI
CHEBI:18350
UNII
95EG3HGG1P
EC Number
207-732-1
Nikkaji
J6.052F

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
29.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
212 · 212-216 °C
Boiling point
376.3 · 376.3±35.0 °C(Predicted)
Density
1.188 · 1.188±0.06 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
solubility
DMSO (Slightly, Heated), Methanol (Slightly)
pka
13.62 · 13.62±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationIsocarbostyril: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
N
hs_code
29334900
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

Uses1-Hydroxyisoquinoline (cas# 491-30-5) is a compound useful in organic synthesis.

Upstream & downstream products

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海永增科技有限公司021-021-021-65281118 15921781258 · [email protected]

Additional notes

DefinitionChEBI: Isoquinolin-1(2H)-one is a member of isoquinolines.

Related reactions

10 records
New reaction record

Linked notes

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