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2,3-Pyridinediamine, 6-Methoxy-, Hydrochloride (1:2)
CAS: 94166-62-8 | C6H11Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94166-62-8
Molecular Formula:
C6H11Cl2N3O
Molecular Mass:
212.08 g/mol
Names and Synonyms:
2,3-Pyridinediamine, 6-Methoxy-, Hydrochloride (1:2)
2,3-Pyridinediamine, 6-methoxy-, hydrochloride (1:2)
2,3-Pyridinediamine, 6-methoxy-, dihydrochloride
6-Methoxypyridine-2,3-diamine dihydrochloride
2,3-Diamino-6-methoxypyridine dihydrochloride
Identifiers:
SMILES:
COc1ccc(N)c(N)n1.Cl.Cl
InChI:
InChI=1S/C6H9N3O.2ClH/c1-10-5-3-2-4(7)6(8)9-5;;/h2-3H,7H2,1H3,(H2,8,9);2*1H
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 | 212.08 g/mol | CAS Common Chemistry |
| 212.08000000000004 g/mol | RDKit | |
| 211.027917332 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C(OC)=CC=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O.2ClH/c1-10-5-3-2-4(7)6(8)9-5;;/h2-3H,7H2,1H3,(H2,8,9);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HFTXXPTXSCLIIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Pyridinediamine, 6-methoxy-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.16 Ų | RDKit |
| LogP | 1.0981999999999996 | RDKit |
| Molar Refractivity | 54.10980000000001 | RDKit |
