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2,4,5,6-Pyrimidinetetramine, Hydrochloride (1:?)
CAS: 39944-62-2 | C4H9ClN6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39944-62-2
Molecular Formula:
C4H9ClN6
Molecular Mass:
176.61 g/mol
Names and Synonyms:
2,4,5,6-Pyrimidinetetramine, Hydrochloride (1:?)
2,4,5,6-Pyrimidinetetramine, hydrochloride (1:?)
Pyrimidinetetramine, hydrochloride
2,4,5,6-Tetraaminopyrimidine hydrochloride
Identifiers:
SMILES:
Cl.N=c1[nH]c(N)c(N)c(=N)[nH]1
InChI:
InChI=1S/C4H8N6.ClH/c5-1-2(6)9-4(8)10-3(1)7;/h5H2,(H6,6,7,8,9,10);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 | 176.61 g/mol | CAS Common Chemistry |
| 176.61100000000002 g/mol | RDKit | |
| 176.05772196799998 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C(=NC(N)=C(N)C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N6.ClH/c5-1-2(6)9-4(8)10-3(1)7;/h5H2,(H6,6,7,8,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=AGTIQJILUCODGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5,6-Pyrimidinetetramine, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.32 Ų | RDKit |
| LogP | -1.11206 | RDKit |
| Molar Refractivity | 42.92559999999999 | RDKit |
