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1,2,4,5-Tetraaminobenzene Tetrahydrochloride
CAS: 4506-66-5 | C6H14Cl4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4506-66-5
Molecular Formula:
C6H14Cl4N4
Molecular Mass:
284.02 g/mol
Names and Synonyms:
1,2,4,5-Tetraaminobenzene Tetrahydrochloride
1,2,4,5-Benzenetetramine, hydrochloride (1:4)
1,2,4,5-Benzenetetramine, tetrahydrochloride
1,2,4,5-Tetraaminobenzene tetrahydrochloride
FAK Inhibitor 14
NSC 667249
Y 15
NSC 677249
Identifiers:
SMILES:
Cl.Cl.Cl.Cl.Nc1cc(N)c(N)cc1N
InChI:
InChI=1S/C6H10N4.4ClH/c7-3-1-4(8)6(10)2-5(3)9;;;;/h1-2H,7-10H2;4*1H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.02 g/mol | CAS Common Chemistry |
| 284.01800000000003 g/mol | RDKit | |
| 281.997257168 g/mol | RDKit | |
| Canonical SMILES | Cl.NC=1C=C(N)C(N)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N4.4ClH/c7-3-1-4(8)6(10)2-5(3)9;;;;/h1-2H,7-10H2;4*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BZDGCIJWPWHAOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4,5-Tetraaminobenzene tetrahydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.08 Ų | RDKit |
| LogP | 1.7025999999999997 | RDKit |
| Molar Refractivity | 73.0836 | RDKit |
