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4-Amino-3-Pyridinecarboxamide
CAS: 7418-66-8 | C6H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7418-66-8
Molecular Formula:
C6H7N3O
Molecular Mass:
137.14 g/mol
Names and Synonyms:
4-Amino-3-Pyridinecarboxamide
3-Pyridinecarboxamide, 4-amino-
Nicotinamide, 4-amino-
4-Amino-3-pyridinecarboxamide
4-Aminonicotinamide
Identifiers:
SMILES:
N=C(O)c1c[nH]ccc1=N
InChI:
InChI=1S/C6H7N3O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
Key Properties
Melting Point
229.5-230.5 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.14199999999997 g/mol | RDKit | |
| 137.058911844 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,7,9)(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OFDXXPVRNNRMHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229.5-230.5 °C | CAS Common Chemistry |
| Name | 4-Amino-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.72 Ų | RDKit |
| LogP | 0.37754000000000004 | RDKit |
| Molar Refractivity | 36.10490000000001 | RDKit |
