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6-Chloro-4,5-Pyrimidinediamine
CAS: 4316-98-7 | C4H5ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4316-98-7
Molecular Formula:
C4H5ClN4
Molecular Weight:
144.565 g/mol
Names and Synonyms:
6-Chloro-4,5-Pyrimidinediamine
4,5-Pyrimidinediamine, 6-chloro-
Pyrimidine, 4,5-diamino-6-chloro-
6-Chloro-4,5-pyrimidinediamine
4,5-Diamino-6-chloropyrimidine
NSC 36907
6-Chloropyrimidine-4,5-diamine
5,6-Diamino-4-chloropyrimidine
4-Chloropyrimidine-5,6-diamine
6-Chloro-4,5-diaminopyrimidine
Identifiers:
SMILES:
N=c1[nH]cnc(Cl)c1N
InChI:
InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.57 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NC=NC(N)=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=VNSFICAUILKARD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 252 °C (decomp) None | Legacy Database |
| cas-name | 6-Chloro-4,5-pyrimidinediamine None | Legacy Database |
| LogP | 0.12477000000000021 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.565 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.02027384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.55 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.8648 | RDKit |
