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Molecule
4-Isoquinolinamine
CAS: 23687-25-4 · C9H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23687-25-4
- Molecular Formula
- C9H8N2
- Molecular Mass
- 144.18 g/mol
Identifiers
CAS Registry Number
23687-25-4
SMILES
Nc1cncc2ccccc12
InChI Key
ISIUXVGHQFJYHM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2
Names and Synonyms
- 4-Isoquinolinamine Systematic Name
- 4-Isoquinolinamine Synonym
- Isoquinoline, 4-amino- Synonym
- 4-Aminoisoquinoline Synonym
- NSC 170840 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.18 g/mol | CAS Common Chemistry |
| 144.17699999999996 g/mol | RDKit | |
| 144.177 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(N)C=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISIUXVGHQFJYHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Isoquinolinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.817 | RDKit |
| Molar Refractivity | 46.155400000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 144.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2.
