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Molecule
2,3-Pyridinediamine, 6-Methoxy-, Hydrochloride (1:2)
CAS: 94166-62-8 · C6H11Cl2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94166-62-8
- Molecular Formula
- C6H11Cl2N3O
- Molecular Mass
- 212.08 g/mol
Identifiers
CAS Registry Number
94166-62-8
SMILES
COc1ccc(N)c(N)n1.Cl.Cl
InChI Key
HFTXXPTXSCLIIP-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3-Pyridinediamine, 6-Methoxy-, Hydrochloride (1:2) Systematic Name
- 2,3-Pyridinediamine, 6-methoxy-, hydrochloride (1:2) Synonym
- 2,3-Pyridinediamine, 6-methoxy-, dihydrochloride Synonym
- 6-Methoxypyridine-2,3-diamine dihydrochloride Synonym
- 2,3-Diamino-6-methoxypyridine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.08 g/mol | CAS Common Chemistry |
| 212.08000000000004 g/mol | RDKit | |
| 212.074 g/mol | chempirical lib | |
| 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 |
| 73.63 Ų | chempirical lib | |
| LogP | 1.0981999999999996 | RDKit |
| 1.0982 | RDKit | |
| Molar Refractivity | 54.10980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 211.027917332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 212.08 g/mol. Edit any field — others recompute live.
