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Molecule
2-Chloroadenine
CAS: 1839-18-5 · C5H4ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1839-18-5
- Molecular Formula
- C5H4ClN5
- Molecular Mass
- 169.58 g/mol
Identifiers
CAS Registry Number
1839-18-5
SMILES
Nc1nc(Cl)[nH]c2ncnc1-2
InChI Key
HBJGQJWNMZDFKL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
Names and Synonyms
- 2-Chloroadenine Systematic Name
- 9H-Purin-6-amine, 2-chloro- Synonym
- Adenine, 2-chloro- Synonym
- 1H-Purin-6-amine, 2-chloro- Synonym
- 2-Chloro-9H-purin-6-amine Synonym
- 2-Chloroadenine Synonym
- 6-Amino-2-chloropurine Synonym
- SQ 22982 Synonym
- 2-Chloro-6-aminopurine Synonym
- NSC 7362 Synonym
- 6-Amino-2-chloro-9H-purine Synonym
- 2-Chloro-1H-purin-6-amine Synonym
- 2-Chloro-7H-purin-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.58 g/mol | CAS Common Chemistry |
| 169.575 g/mol | RDKit | |
| 170.58 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=2N=CNC2C(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HBJGQJWNMZDFKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2-Chloroadenine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | 0.5400999999999998 | RDKit |
| 0.5401 | RDKit | |
| Molar Refractivity | 40.2221 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...
10 ppm
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1
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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 = 169.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4ClN5.
