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6-Chloropurine
CAS: 87-42-3 | C5H3ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-42-3
Molecular Formula:
C5H3ClN4
Molecular Mass:
154.56 g/mol
Names and Synonyms:
6-Chloropurine
9H-Purine, 6-chloro-
Purine, 6-chloro-
1H-Purine, 6-chloro-
6-Chloro-9H-purine
6-Chloropurine
NSC 744
6-Chloro-1H-purine
6-Chloro-7H-purine
Identifiers:
SMILES:
Clc1nc[nH]c2ncnc1-2
InChI:
InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
Key Properties
Boiling Point
185-192 °C @ Press: 2.25 Torr
CAS Common Chemistry
Melting Point
175-177 °C
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 | |
| Boiling Point | 185-192 °C @ Press: 2.25 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.9578999999999998 | RDKit |
| Molar Refractivity | 35.80970000000001 | RDKit |
