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Azure C
CAS: 531-57-7 | C13H12ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-57-7
Molecular Formula:
C13H12ClN3S
Molecular Mass:
277.78 g/mol
Names and Synonyms:
Azure C
Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride (1:1)
Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride
Azure C
Monomethylthionine
3-Amino-7-methylaminophenazathionium chloride
Monomethylthionine chloride
3-Amino-7-methylaminophenothiazin-5-ium chloride
Identifiers:
SMILES:
CNc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChI:
InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1
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 | 277.78 g/mol | CAS Common Chemistry |
| 277.044046064 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(C=CC13)NC | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBKVLZKRUVYQNQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Azure C | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 0.35849999999999993 | RDKit |
| Molar Refractivity | 75.49210000000001 | RDKit |
