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2,6-Diamino-3-Phenylazopyridine Hydrochloride
CAS: 136-40-3 | C11H12ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-40-3
Molecular Formula:
C11H12ClN5
Molecular Mass:
249.71 g/mol
Names and Synonyms:
2,6-Diamino-3-Phenylazopyridine Hydrochloride
2,6-Pyridinediamine, 3-(2-phenyldiazenyl)-, hydrochloride (1:1)
Pyridine, 2,6-diamino-3-(phenylazo)-, monohydrochloride
2,6-Pyridinediamine, 3-(phenylazo)-, monohydrochloride
NC 150
W 1655
Azodyne
Bisteril
Diridone
Phenazodine
Phenylazo tablets
Pirid
Pyridacil
Pyridium
Pyripyridium
Uridinal
Urodine
Mallophene
Phenazopyridine hydrochloride
2,6-Diamino-3-phenylazopyridine hydrochloride
β-Phenylazo-α,α′-diaminopyridine hydrochloride
Sedural
2,6-Diamino-3-phenylazopyridine monohydrochloride
Phenazopyridinium chloride
Pyridiate
Urisept
Identifiers:
SMILES:
Cl.N=c1ccc(N=Nc2ccccc2)c(N)[nH]1
InChI:
InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);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 | 249.71 g/mol | CAS Common Chemistry |
| 249.705 g/mol | RDKit | |
| 249.07812306399998 g/mol | RDKit | |
| Canonical SMILES | Cl.N(=NC1=CC=C(N=C1N)N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QQBPIHBUCMDKFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diamino-3-phenylazopyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.38 Ų | RDKit |
| LogP | 2.91357 | RDKit |
| Molar Refractivity | 68.92580000000001 | RDKit |
