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5-Amino-2-Chloroisonicotinic Acid
CAS: 58483-95-7 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58483-95-7
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
5-Amino-2-Chloroisonicotinic Acid
4-Pyridinecarboxylic acid, 5-amino-2-chloro-
5-Amino-2-chloro-4-pyridinecarboxylic acid
3-Amino-6-chloroisonicotinic acid
5-Amino-2-chloroisonicotinic acid
5-Amino-2-chloropyridine-4-carboxylic acid
Identifiers:
SMILES:
Nc1cnc(Cl)cc1C(=O)O
InChI:
InChI=1S/C6H5ClN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
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 | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| 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 |
| LogP | 1.0154 | RDKit |
| Molar Refractivity | 40.6187 | RDKit |
