1-Isoquinolinamine

HCID 73742

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Basic information

CAS: 1532-84-9
Standard SMILES: Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Molecular formula: C9H8N2
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.06874826

Overview

structure in first source

Names & identifiers

Preferred name: 1-Isoquinolinamine
IUPAC: isoquinolin-1-amine
English name: 1-Aminoisoquinoline
Molecular formula: C9H8N2
Molecular weight: 144.17

Names & synonyms

1-Aminoisoquinoline1532-84-91-ISOQUINOLINAMINEQUG12T52WZDTXSID40165283RefChem:429436DTXCID1087774216-243-2Isoquinolin-1-amineisoquinolin-1-ylamineIsoquinoline, 1-amino-1-amino-isoquinoline

Show more names

1-isoquinolylamine-AminoisoquinolineTIMTEC-BB SBB004129Isoquinoline-1-amine1-AMinoisoquinoline 99%1-Aminoisoquinoline >1-Isoquinolinamine (9CI, ACI)

MFCD00024137aminoisoquinolineUNII-QUG12T52WZ2ohk139265-96-61-amino isoquinolineisoquinolin-1-yl-amineisoquinolylamine

Database identifiers

CAS: 1532-84-9
PubChem CID: 73742
DTXSID: DTXSID40165283
ChEMBL: CHEMBL62083
UNII: QUG12T52WZ
EC Number: 216-243-2
Nikkaji: J80.223I

Properties

Computed structural properties

XLogP: 1.9
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

LogP1.9

Physicochemical properties

Melting point: 122 · 122-124 °C (lit.)
Boiling point: 166 °C/8mmHg · 166°C/8mmHg(lit.)
Density: 1.1148 · 1.1148 (estimate)
refractive index: 1.708 · 1.7080 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 1 · pK1: 7.62(+1) (20°C,μ=0.01)
color: Light yellow to Brown to Dark green
λmax: 335 nm · 335nm(H2O)(lit.)
InChI: InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
SMILES: C1(N)C2=C(C=CC=C2)C=CN=1
CAS DataBase Reference: 1532 · 1532-84-9(CAS DataBase Reference)
FDA UNII: 12 T52WZ · QUG12T52WZ
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: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2933499090 · 2933499090
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

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.