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Molecule
5-Amino-2-Chloroisonicotinic Acid
CAS: 58483-95-7 · C6H5ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58483-95-7
- Molecular Formula
- C6H5ClN2O2
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
58483-95-7
SMILES
Nc1cnc(Cl)cc1C(=O)O
InChI Key
WCZUTMZMEAPPIX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
Names and Synonyms
- 5-Amino-2-Chloroisonicotinic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 5-amino-2-chloro- Synonym
- 5-Amino-2-chloro-4-pyridinecarboxylic acid Synonym
- 3-Amino-6-chloroisonicotinic acid Synonym
- 5-Amino-2-chloroisonicotinic acid Synonym
- 5-Amino-2-chloropyridine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=NC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WCZUTMZMEAPPIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-chloroisonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.21 Ų | RDKit |
| 75.68 Ų | chempirical lib | |
| LogP | 1.0154 | RDKit |
| Molar Refractivity | 40.6187 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 172.00395508 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 = 172.57 g/mol. Edit any field — others recompute live.
Related
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