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2-Amino-6-Chloropurine
CAS: 10310-21-1 | C5H4ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10310-21-1
Molecular Formula:
C5H4ClN5
Molecular Mass:
169.58 g/mol
Names and Synonyms:
2-Amino-6-Chloropurine
9H-Purin-2-amine, 6-chloro-
Purine, 2-amino-6-chloro-
1H-Purin-2-amine, 6-chloro-
6-Chloro-9H-purin-2-amine
2-Amino-6-chloropurine
6-Chloro-2-aminopurine
6-Chloro-2-purinamine
6-Chloroguanine
6-Chloro-1H-purin-2-amine
NSC 29570
6-Chloro-7H-purin-2-ylamine
2-Amino-6-chloro-9H-purine
6-Chloro-9H-purin-2-yl-2-amine
6-Chloro-7H-purin-2-amine
Identifiers:
SMILES:
N=c1[nH]c2ncnc-2c(Cl)[nH]1
InChI:
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Key Properties
Melting Point
275 °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 | 169.58 g/mol | CAS Common Chemistry |
| 169.57500000000002 g/mol | RDKit | |
| 169.015522808 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC(=NC=2N=CNC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RYYIULNRIVUMTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-6-chloropurine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| LogP | 0.3704700000000002 | RDKit |
| Molar Refractivity | 38.220099999999995 | RDKit |
