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2-Chloroadenine
CAS: 1839-18-5 | C5H4ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1839-18-5
Molecular Formula:
C5H4ClN5
Molecular Mass:
169.58 g/mol
Names and Synonyms:
2-Chloroadenine
9H-Purin-6-amine, 2-chloro-
Adenine, 2-chloro-
1H-Purin-6-amine, 2-chloro-
2-Chloro-9H-purin-6-amine
2-Chloroadenine
6-Amino-2-chloropurine
SQ 22982
2-Chloro-6-aminopurine
NSC 7362
6-Amino-2-chloro-9H-purine
2-Chloro-1H-purin-6-amine
2-Chloro-7H-purin-6-amine
Identifiers:
SMILES:
Nc1nc(Cl)[nH]c2ncnc1-2
InChI:
InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
Key Properties
Melting Point
>300 °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 | 169.58 g/mol | CAS Common Chemistry |
| 169.575 g/mol | RDKit | |
| 169.015522808 g/mol | RDKit | |
| 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 |
| LogP | 0.5400999999999998 | RDKit |
| Molar Refractivity | 40.2221 | RDKit |
