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Molecule
2,6-Dichloropurine
CAS: 5451-40-1 · C5H2Cl2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5451-40-1
- Molecular Formula
- C5H2Cl2N4
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
5451-40-1
SMILES
Clc1nc(Cl)c2ncnc-2[nH]1
InChI Key
RMFWVOLULURGJI-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
Names and Synonyms
- 2,6-Dichloropurine Systematic Name
- 9H-Purine, 2,6-dichloro- Synonym
- Purine, 2,6-dichloro- Synonym
- 1H-Purine, 2,6-dichloro- Synonym
- 2,6-Dichloro-9H-purine Synonym
- 2,6-Dichloropurine Synonym
- 2,6-Dichloro-1H-purine Synonym
- NSC 18395 Synonym
- 2,6-Dichloro-9H-purin Synonym
- 2,6-Dichloro-7H-purine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.00500000000002 g/mol | RDKit | |
| 189.005 g/mol | RDKit | |
| 188.999 g/mol | chempirical lib | |
| 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 |
| 49.11 Ų | chempirical lib | |
| LogP | 1.6112999999999997 | RDKit |
| 1.6113 | RDKit | |
| Molar Refractivity | 40.8197 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.965651424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 189.01 g/mol. Edit any field — others recompute live.
