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Molecule
2-Pyridinecarboxylic Acid, 3-Amino-, Methyl Ester
CAS: 36052-27-4 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36052-27-4
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
36052-27-4
SMILES
COC(=O)c1ncccc1N
InChI Key
YQKTYFNLRUWQFV-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,8H2,1H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 3-Amino-, Methyl Ester Systematic Name
- 2-Pyridinecarboxylic acid, 3-amino-, methyl ester Synonym
- Methyl 3-amino-2-pyridinecarboxylate Synonym
- Methyl 3-aminopicolinate Synonym
- 3-Amino-2-methoxycarbonylpyridine Synonym
- 3-Aminopyridine-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQKTYFNLRUWQFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 3-amino-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.21 Ų | RDKit |
| 64.68 Ų | chempirical lib | |
| LogP | 0.45040000000000013 | RDKit |
| 0.4504 | RDKit | |
| Molar Refractivity | 39.988900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O2.
