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2,4-Diamino-6-Chloropyrimidine 3-Oxide
CAS: 35139-67-4 | C4H5ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35139-67-4
Molecular Formula:
C4H5ClN4O
Molecular Mass:
160.56 g/mol
Names and Synonyms:
2,4-Diamino-6-Chloropyrimidine 3-Oxide
2,4-Pyrimidinediamine, 6-chloro-, 3-oxide
2,4-Diamino-6-chloropyrimidine 3-oxide
6-Chloro-2,4-diaminopyrimidine 3-oxide
6-Chloro-2,4-pyrimidinediamine 3-oxide
2,4-Diamino-6-chloropyrimidine 3-N-oxide
NSC 137211
2,6-Diamino-4-chloropyrimidine 1-oxide
Identifiers:
SMILES:
N=c1[nH]c(Cl)cc(N)[n+]1[O-]
InChI:
InChI=1S/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8)
Key Properties
Melting Point
193 °C @ Solvent: Ethanol
CAS Common Chemistry
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 | 160.56 g/mol | CAS Common Chemistry |
| 160.564 g/mol | RDKit | |
| 160.01518846 g/mol | RDKit | |
| Canonical SMILES | O=N=1C(=NC(Cl)=CC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CFHPTZFRFWGDPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4-Diamino-6-chloropyrimidine 3-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.6 Ų | RDKit |
| LogP | -0.63683 | RDKit |
| Molar Refractivity | 35.0298 | RDKit |
