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4-Chloro-1H-Pyrazolo[3,4-D]Pyrimidine
CAS: 5399-92-8 | C5H3ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5399-92-8
Molecular Formula:
C5H3ClN4
Molecular Mass:
154.56 g/mol
Names and Synonyms:
4-Chloro-1H-Pyrazolo[3,4-D]Pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
4-Chloropyrazolo[3,4-d]pyrimidine
NSC 4937
Identifiers:
SMILES:
Clc1ncnc2[nH]ncc12
InChI:
InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
Key Properties
Melting Point
150-155 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.56 g/mol | CAS Common Chemistry |
| 154.004623776 g/mol | RDKit | |
| 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 |
| LogP | 1.0063 | RDKit |
| Molar Refractivity | 36.69370000000001 | RDKit |
