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5-Chloro-2-Pyrimidinamine
CAS: 5428-89-7 | C4H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5428-89-7
Molecular Formula:
C4H4ClN3
Molecular Mass:
129.55 g/mol
Names and Synonyms:
5-Chloro-2-Pyrimidinamine
2-Pyrimidinamine, 5-chloro-
Pyrimidine, 2-amino-5-chloro-
5-Chloro-2-pyrimidinamine
2-Amino-5-chloropyrimidine
NSC 13326
5-Chloropyrimidin-2-amine
Identifiers:
SMILES:
N=c1ncc(Cl)c[nH]1
InChI:
InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
Key Properties
Melting Point
234-236 °C @ Solvent: Glycol monoethyl ether
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 | 129.55 g/mol | CAS Common Chemistry |
| 129.009374808 g/mol | RDKit | |
| Canonical SMILES | ClC1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OQZMDDKDHRIGDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C @ Solvent: Glycol monoethyl ether | CAS Common Chemistry |
| Name | 5-Chloro-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.54257 | RDKit |
| Molar Refractivity | 29.452399999999997 | RDKit |
