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6-Chloro-2-Pyrazinamine
CAS: 33332-28-4 | C4H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33332-28-4
Molecular Formula:
C4H4ClN3
Molecular Mass:
129.55 g/mol
Names and Synonyms:
6-Chloro-2-Pyrazinamine
2-Pyrazinamine, 6-chloro-
Pyrazinamine, 6-chloro-
Pyrazine, 2-amino-6-chloro-
6-Chloro-2-pyrazinamine
2-Amino-6-chloropyrazine
6-Amino-2-chloropyrazine
2-Chloro-6-aminopyrazine
6-Chloro-2-pyrazinylamine
6-Chloro-2-aminopyrazine
2-Amino-6-chloro-1,4-pyrazine
Identifiers:
SMILES:
Nc1cncc(Cl)n1
InChI:
InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
Key Properties
Melting Point
152-154 °C
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 |
| 129.54999999999998 g/mol | RDKit | |
| 129.009374808 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N)C=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JTPXVCKCLBROOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | 6-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 |
| LogP | 0.7122000000000002 | RDKit |
| Molar Refractivity | 31.4544 | RDKit |
