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Molecule
2,6-Dichloro-7-Methyl-7H-Purine
CAS: 2273-93-0 · C6H4Cl2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2273-93-0
- Molecular Formula
- C6H4Cl2N4
- Molecular Mass
- 203.03 g/mol
Identifiers
CAS Registry Number
2273-93-0
SMILES
Cn1cnc2nc(Cl)nc(Cl)c21
InChI Key
HVMUWHZAZGTMJK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N4/c1-12-2-9-5-3(12)4(7)10-6(8)11-5/h2H,1H3
Names and Synonyms
- 2,6-Dichloro-7-Methyl-7H-Purine Systematic Name
- 7H-Purine, 2,6-dichloro-7-methyl- Synonym
- Purine, 2,6-dichloro-7-methyl- Synonym
- 2,6-Dichloro-7-methyl-7H-purine Synonym
- 2,6-Dichloro-7-methylpurine Synonym
- NSC 7853 Synonym
- 5,7-Dichloro-1-methyl-1H-imidazo[4,5-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.03 g/mol | CAS Common Chemistry |
| 203.032 g/mol | RDKit | |
| 204.034 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 1.6701 | RDKit | |
| Molar Refractivity | 46.32400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 201.98130148799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 203.03 g/mol. Edit any field — others recompute live.
