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Molecule
6-Chloropurine
CAS: 87-42-3 · C5H3ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-42-3
- Molecular Formula
- C5H3ClN4
- Molecular Mass
- 154.56 g/mol
Identifiers
CAS Registry Number
87-42-3
SMILES
Clc1nc[nH]c2ncnc1-2
InChI Key
ZKBQDFAWXLTYKS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
Names and Synonyms
- 6-Chloropurine Systematic Name
- 6-Chloro-9H-purine Synonym
- 9H-Purine, 6-chloro- Synonym
- Purine, 6-chloro- Synonym
- 1H-Purine, 6-chloro- Synonym
- 6-Chloropurine Synonym
- NSC 744 Synonym
- 6-Chloro-1H-purine Synonym
- 6-Chloro-7H-purine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.56 g/mol | CAS Common Chemistry |
| 155.565 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKBQDFAWXLTYKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 6-Chloropurine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| 49.08 Ų | chempirical lib | |
| LogP | 0.9578999999999998 | RDKit |
| 0.9579 | RDKit | |
| Molar Refractivity | 35.80970000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.004623776 g/mol | RDKit |
| Boiling Point | 185-192 °C @ 2.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3ClN4.
