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2,6-Dichloropurine
CAS: 5451-40-1 | C5H2Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5451-40-1
Molecular Formula:
C5H2Cl2N4
Molecular Mass:
189.01 g/mol
Names and Synonyms:
2,6-Dichloropurine
9H-Purine, 2,6-dichloro-
Purine, 2,6-dichloro-
1H-Purine, 2,6-dichloro-
2,6-Dichloro-9H-purine
2,6-Dichloropurine
2,6-Dichloro-1H-purine
NSC 18395
2,6-Dichloro-9H-purin
2,6-Dichloro-7H-purine
Identifiers:
SMILES:
Clc1nc(Cl)c2ncnc-2[nH]1
InChI:
InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
Key Properties
Melting Point
177 °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 | 189.01 g/mol | CAS Common Chemistry |
| 189.00500000000002 g/mol | RDKit | |
| 187.965651424 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RMFWVOLULURGJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 2,6-Dichloropurine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 1.6112999999999997 | RDKit |
| Molar Refractivity | 40.8197 | RDKit |
