CAS 1125-60-6 5-Aminoisoquinoline (HCID 70766)

Overview

PARP-1 inhibitor for genotoxicity potential; structure in first source

Names & identifiers

Preferred name: 5-Aminoisoquinoline
IUPAC: isoquinolin-5-amine
English name: 5-Aminoisoquinoline
Molecular formula: C9H8N2
Molecular weight: 144.17

Names & synonyms

5-Aminoisoquinolineisoquinolin-5-amine1125-60-65-IsoquinolinamineIsoquinol-5-ylamineLDJ0JLN1Y7NSC-46880DTXSID80150077RefChem:101995DTXCID0072568214-408-3Isoquinoline, 5-amino-

Show more names

5-AminoisoquinoLCompound Fr13618TIMTEC-BB SBB004127Isoquinoline-5-amineiso-5-aMino-quinoline

5-amino isoquinolineisoquinolin-5-ylamineMFCD000069075-aminoisoquinolin5-isoquinolylamineMLS000090034NSC 46880AI3-61886

Database identifiers

CAS: 1125-60-6
PubChem CID: 70766
DTXSID: DTXSID80150077
ChEMBL: CHEMBL216973
UNII: LDJ0JLN1Y7
EC Number: 214-408-3
Nikkaji: J80.182H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

Solubility1.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 125 · 125-128 °C (lit.)
Boiling point: 312.78 °C · 312.78°C (estimate)
Density: 1.1148 · 1.1148 (estimate)
refractive index: 1.708 · 1.7080 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate, Methanol
pka: 5.67 · 5.67±0.13(Predicted)
form: Crystalline Powder
color: Yellow-brown
Sensitive: Light Sensitive
BRN: 114465 · 114465
InChI: 1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
SMILES: Nc1cccc2cnccc12
CAS DataBase Reference: 1125 · 1125-60-6(CAS DataBase Reference)
FDA UNII: 0 JLN1Y7 · LDJ0JLN1Y7
NIST Chemistry Reference: 5 · 5-Isoquinolinamine(1125-60-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 38 · 38-20/21/22-36/37/38
Safety Statements: 36 · 36/37/39-26-37/39-36
WGK Germany: 3 · 3
Hazard Note: Irritant
PackingGroup: III
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29334900
risk_code: 38-20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-37/39-36
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses5-Aminoisoquinoline (5AIQ) was used to study the effect of addition of β-cyclodextrin on the absorption and emission properties of 5AIQ.

Uses5-Aminoisoquinoline is used for synthesis of Rho kinase inhibitors.

General Description5-Aminoisoquinoline forms 1:1 hostguest inclusion complex with β-cyclodextrin. It enhances the chemiluminescence of luminol-H2O2-horseradish peroxidase.