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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 Mass:
139.16 g/mol
Names and Synonyms:
2,3-Diamino-6-Methoxypyridine
2,3-Pyridinediamine, 6-methoxy-
6-(Methyloxy)-2,3-pyridinediamine
Pyridine, 2,3-diamino-6-methoxy-
6-Methoxy-2,3-pyridinediamine
2,3-Diamino-6-methoxypyridine
6-Methoxy-2,3-diaminopyridine
6-Methoxypyridine-2,3-diamine
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.16 g/mol | CAS Common Chemistry |
| 139.15800000000002 g/mol | RDKit | |
| 139.074561908 g/mol | RDKit | |
| 139.158 g/mol | RDKit | |
| Canonical SMILES | N=1C(OC)=CC=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,7H2,1H3,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WEPOCTWSRWLQLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Diamino-6-methoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.16 Ų | RDKit |
| 73.63 Ų | chempirical lib | |
| LogP | 0.25459999999999994 | RDKit |
| 0.2546 | RDKit | |
| -0.04 | chempirical lib | |
| Molar Refractivity | 39.61379999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib |
Related Molecules
Other compounds with formula C6H9N3O
