4-Aminoisoquinoline

HCID 90237CAS 23687-25-4

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cncc2ccccc12
InChIKey: ISIUXVGHQFJYHM-UHFFFAOYSA-N
Molecular formula: C9H8N2
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.06874826

Names & identifiers

Preferred name: 4-Aminoisoquinoline
IUPAC: isoquinolin-4-amine
English name: 4-Aminoisoquinoline
Molecular formula: C9H8N2
Molecular weight: 144.17

Names & synonyms

4-Aminoisoquinoline23687-25-44-Isoquinolinamine4-IsoquinolylamineIsoquinoline, 4-amino-EX5SYG47SPEINECS 245-823-8NSC 170840NSC-170840DTXSID20178351RefChem:518240DTXCID50100842

Show more names

4-lsoquinolylamineisoqulinolin-4-amine4-Aminoisoquinoline >4-Aminoisoquinoline 97%

245-823-8isoquinolin-4-amine4-AMINO ISOQUINOLINEMFCD000347524-Amino-isoquinolineisoquinolin-4-ylamineNSC170840isoquinolin-4-yl-amine

Database identifiers

CAS: 23687-25-4
PubChem CID: 90237
DTXSID: DTXSID20178351
ChEMBL: CHEMBL5607745
UNII: EX5SYG47SP
EC Number: 245-823-8
Nikkaji: J88.188K

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

Physicochemical properties

Melting point: 108 to · 108.0 to 112.0 °C
Boiling point: 360 · 360.0±17.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 6.29 · 6.29±0.10(Predicted)
color: White to Brown
InChI: InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2
InChIKey: ISIUXVGHQFJYHM-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C(N)=CN=1
CAS DataBase Reference: 23687 · 23687-25-4(CAS DataBase Reference)
FDA UNII: 5 SYG47SP · EX5SYG47SP
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933499090 · 2933499090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.