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Molecule
2-Amino-6-Chloropurine
CAS: 10310-21-1 · C5H4ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10310-21-1
- Molecular Formula
- C5H4ClN5
- Molecular Mass
- 169.58 g/mol
Identifiers
CAS Registry Number
10310-21-1
SMILES
N=c1[nH]c2ncnc-2c(Cl)[nH]1
InChI Key
RYYIULNRIVUMTQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Names and Synonyms
- 2-Amino-6-Chloropurine Synonym
- 9H-Purin-2-amine, 6-chloro- Synonym
- Purine, 2-amino-6-chloro- Synonym
- 1H-Purin-2-amine, 6-chloro- Synonym
- 6-Chloro-9H-purin-2-amine Synonym
- 2-Amino-6-chloropurine Synonym
- 6-Chloro-2-aminopurine Synonym
- 6-Chloro-2-purinamine Synonym
- 6-Chloroguanine Synonym
- 6-Chloro-1H-purin-2-amine Synonym
- NSC 29570 Synonym
- 6-Chloro-7H-purin-2-ylamine Synonym
- 2-Amino-6-chloro-9H-purine Synonym
- 6-Chloro-9H-purin-2-yl-2-amine Synonym
- 6-Chloro-7H-purin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.58 g/mol | CAS Common Chemistry |
| 169.57500000000002 g/mol | RDKit | |
| 169.575 g/mol | RDKit | |
| 169.572 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC(=NC=2N=CNC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RYYIULNRIVUMTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-6-chloropurine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| LogP | 0.3704700000000002 | RDKit |
| 0.3705 | RDKit | |
| Molar Refractivity | 38.220099999999995 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.015522808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 169.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4ClN5.
