Back to Search
Molecule
5-Chloro-2-Pyrazinamine
CAS: 33332-29-5 · C4H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33332-29-5
- Molecular Formula
- C4H4ClN3
- Molecular Mass
- 129.55 g/mol
Identifiers
CAS Registry Number
33332-29-5
SMILES
Nc1cnc(Cl)cn1
InChI Key
HWCKAMAVEWVBDO-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
Names and Synonyms
- 5-Chloro-2-Pyrazinamine Systematic Name
- 2-Pyrazinamine, 5-chloro- Synonym
- Pyrazine, 2-amino-5-chloro- Synonym
- Pyrazinamine, 5-chloro- Synonym
- 5-Chloro-2-pyrazinamine Synonym
- 2-Amino-5-chloropyrazine Synonym
- 5-Amino-2-chloropyrazine Synonym
- 2-Chloro-5-aminopyrazine Synonym
- 5-Chloro-2-aminopyrazine Synonym
- (5-Chloropyrazin-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.54999999999998 g/mol | RDKit | |
| 129.547 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HWCKAMAVEWVBDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-pyrazinamine | 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
Convert
Quick conversion
MW = 129.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4ClN3.
