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Molecule
4-Chloro-1H-Pyrazolo[3,4-D]Pyrimidine
CAS: 5399-92-8 · C5H3ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5399-92-8
- Molecular Formula
- C5H3ClN4
- Molecular Mass
- 154.56 g/mol
Identifiers
CAS Registry Number
5399-92-8
SMILES
Clc1ncnc2[nH]ncc12
InChI Key
YMXQUFUYCADCFL-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
Names and Synonyms
- 4-Chloro-1H-Pyrazolo[3,4-D]Pyrimidine Synonym
- 1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro- Synonym
- 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine Synonym
- 4-Chloropyrazolo[3,4-d]pyrimidine Synonym
- NSC 4937 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=2NN=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YMXQUFUYCADCFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-155 °C (decomp) | CAS Common Chemistry |
| Name | 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine | 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 | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | 1.0063 | RDKit |
| Molar Refractivity | 36.69370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.004623776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
