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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 Weight:
129.54999999999998 g/mol
Names and Synonyms:
5-Chloro-2-Pyrazinamine
(5-Chloropyrazin-2-yl)amine
5-Chloro-2-aminopyrazine
2-Chloro-5-aminopyrazine
5-Amino-2-chloropyrazine
2-Amino-5-chloropyrazine
5-Chloro-2-pyrazinamine
Pyrazinamine, 5-chloro-
Pyrazine, 2-amino-5-chloro-
2-Pyrazinamine, 5-chloro-
Identifiers:
SMILES:
Nc1cnc(Cl)cn1
InChI:
InChI=1S/C4H4ClN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.54999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.009374808 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 51.8 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7122000000000002 | RDKit |
| molecular_mass | 129.55 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NC=C(N=C1)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=HWCKAMAVEWVBDO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 132-134 °C None | Legacy Database |
| cas-name | 5-Chloro-2-pyrazinamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.4544 | RDKit |
