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Molecule
3-Amino-2-Chloro-4-Methylpyridine
CAS: 133627-45-9 · C6H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133627-45-9
- Molecular Formula
- C6H7ClN2
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
133627-45-9
SMILES
Cc1ccnc(Cl)c1N
InChI Key
UOBCYTOUXLAABU-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3
Names and Synonyms
- 3-Amino-2-Chloro-4-Methylpyridine Synonym
- 3-Pyridinamine, 2-chloro-4-methyl- Synonym
- 2-Chloro-4-methyl-3-pyridinamine Synonym
- 3-amino-2-chloro-4-methylpyridine Synonym
- Capic Synonym
- 2-Chloro-4-methylpyridin-3-amine Synonym
- 2-Chloro-3-amino-4-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.586 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOBCYTOUXLAABU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-62 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 3-amino-2-chloro-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.6256199999999998 | RDKit |
| 1.6256 | RDKit | |
| Molar Refractivity | 38.39640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 142.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2.
