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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 Weight:
137.14199999999997 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.14199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.72 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.37754000000000004 | RDKit |
| molecular_mass | 137.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C=1C=NC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N3O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,7,9)(H2,8,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OFDXXPVRNNRMHI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 229.5-230.5 °C None | Legacy Database |
| cas-name | 4-Amino-3-pyridinecarboxamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.10490000000001 | RDKit |
