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2,3-Diamino-6-Methoxypyridine
CAS: 28020-38-4 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28020-38-4
Molecular Formula:
C6H9N3O
Molecular Weight:
139.15800000000002 g/mol
Names and Synonyms:
2,3-Diamino-6-Methoxypyridine
6-Methoxypyridine-2,3-diamine
6-Methoxy-2,3-diaminopyridine
2,3-Diamino-6-methoxypyridine
6-Methoxy-2,3-pyridinediamine
Pyridine, 2,3-diamino-6-methoxy-
6-(Methyloxy)-2,3-pyridinediamine
2,3-Pyridinediamine, 6-methoxy-
Identifiers:
SMILES:
COc1ccc(N)c(N)n1
InChI:
InChI=1S/C6H9N3O/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,7H2,1H3,(H2,8,9)
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 | 139.15800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.074561908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 74.16 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.25459999999999994 | RDKit |
| molecular_mass | 139.16 g/mol | Legacy Database |
| cas-canonical-smile | N=1C(OC)=CC=C(N)C1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N3O/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,7H2,1H3,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=WEPOCTWSRWLQLL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3-Diamino-6-methoxypyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.61379999999999 | RDKit |
