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4-Isoquinolinamine
CAS: 23687-25-4 | C9H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23687-25-4
Molecular Formula:
C9H8N2
Molecular Weight:
144.17699999999996 g/mol
Names and Synonyms:
4-Isoquinolinamine
NSC 170840
4-Aminoisoquinoline
Isoquinoline, 4-amino-
4-Isoquinolinamine
Identifiers:
SMILES:
Nc1cncc2ccccc12
InChI:
InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.068748256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.817 | RDKit |
| molecular_mass | 144.18 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=C(N)C=2C=CC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ISIUXVGHQFJYHM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 4-Isoquinolinamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.155400000000014 | RDKit |
