5-aminoisoquinolin-1(2H)-one

HCID 2072

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 93117-08-9
Standard SMILES: Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Molecular formula: C9H8N2O
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.06366288

Overview

5-amino-2H-isoquinolin-1-one is a member of isoquinolines.

Names & identifiers

Preferred name: 5-aminoisoquinolin-1(2H)-one
IUPAC: 5-amino-2H-isoquinolin-1-one
English name: 5-AMINO-2H-ISOQUINOLIN-1-ONE
Molecular formula: C9H8N2O
Molecular weight: 160.17

Names & synonyms

5-aminoisoquinolin-1(2H)-one93117-08-95-AMINO-1(2H)-ISOQUINOLINONEDTXSID90274354RefChem:532434DTXCID20225834801-002-15-amino-2H-isoquinolin-1-one5-AMINOISOQUINOLIN-1-OL5-AIQ5-amino-1,2-dihydroisoquinolin-1-one5-Amino-2H-isoquinoin-1-one

Show more names

5-AIQ, 10 mM in DMSO5-Aminoisoquinolin-1(2H)5-AMino-2H-isoquinolin-1-ol1(2H)-Isoquinolinone, 5-aMino-

MFCD061988964pnq8V3G4R3QNXCHEMBL4462405-amino isoquinolin-1(2h)-one1(2H)-Isoquinolinone,5-amino-MFCD11226760GS-6691

Database identifiers

CAS: 93117-08-9
PubChem CID: 2072
DTXSID: DTXSID90274354
ChEMBL: CHEMBL446240
ChEBI: CHEBI:103965
UNII: 8V3G4R3QNX
EC Number: 801-002-1
Nikkaji: J1.352.105K

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 249 · 249-250°C
Density: 1.287 · 1.287
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
color: Light Beige to Light Brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933499090 · 2933499090

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses5-Amino-2H-isoquinolin-1-one is a reactant used in the synthesis of glucoorticoid receptor agonists as well as PARP inhibitors used in the treatment of tumors.