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Molecule
2-Chloro-5-Pyrimidinamine
CAS: 56621-90-0 · C4H4ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56621-90-0
- Molecular Formula
- C4H4ClN3
- Molecular Mass
- 129.55 g/mol
Identifiers
CAS Registry Number
56621-90-0
SMILES
Nc1cnc(Cl)nc1
InChI Key
DZBKIOJXVOECRA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3/c5-4-7-1-3(6)2-8-4/h1-2H,6H2
Names and Synonyms
- 2-Chloro-5-Pyrimidinamine Synonym
- 5-Pyrimidinamine, 2-chloro- Synonym
- 2-Chloro-5-pyrimidinamine Synonym
- 5-Amino-2-chloropyrimidine Synonym
- 2-Chloropyrimidin-5-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.547 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(N)C=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3/c5-4-7-1-3(6)2-8-4/h1-2H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DZBKIOJXVOECRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C (decomp) | CAS Common Chemistry |
| Name | 2-Chloro-5-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.74 Ų | chempirical lib | |
| LogP | 0.7122000000000002 | RDKit |
| 0.7122 | RDKit | |
| Molar Refractivity | 31.4544 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.009374808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4ClN3.
