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2,6-Dichloro-7-Methyl-7H-Purine
CAS: 2273-93-0 | C6H4Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2273-93-0
Molecular Formula:
C6H4Cl2N4
Molecular Mass:
203.03 g/mol
Names and Synonyms:
2,6-Dichloro-7-Methyl-7H-Purine
7H-Purine, 2,6-dichloro-7-methyl-
Purine, 2,6-dichloro-7-methyl-
2,6-Dichloro-7-methyl-7H-purine
2,6-Dichloro-7-methylpurine
NSC 7853
5,7-Dichloro-1-methyl-1H-imidazo[4,5-d]pyrimidine
Identifiers:
SMILES:
Cn1cnc2nc(Cl)nc(Cl)c21
InChI:
InChI=1S/C6H4Cl2N4/c1-12-2-9-5-3(12)4(7)10-6(8)11-5/h2H,1H3
Key Properties
Melting Point
195.5-196 °C
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 | 203.03 g/mol | CAS Common Chemistry |
| 203.032 g/mol | RDKit | |
| 201.98130148799999 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C2=C(N=CN2C)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N4/c1-12-2-9-5-3(12)4(7)10-6(8)11-5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVMUWHZAZGTMJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5-196 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-7-methyl-7H-purine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 1.6700999999999997 | RDKit |
| Molar Refractivity | 46.32400000000001 | RDKit |
