Back to Search
Molecule
Azure A
CAS: 531-53-3 · C14H14ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 531-53-3
- Molecular Formula
- C14H14ClN3S
- Molecular Mass
- 291.81 g/mol
Identifiers
CAS Registry Number
531-53-3
SMILES
CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChI Key
PGWTYMLATMNCCZ-UHFFFAOYSA-M
InChI
InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Azure A Synonym
- Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-, chloride (1:1) Synonym
- Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-, chloride Synonym
- Azure A Synonym
- 3-Amino-7-(dimethylamino)phenazathionium chloride Synonym
- 5-Chloro-3-dimethylamino-7-amino-5H-phenothiazine Synonym
- N,N-Dimethylthionine Synonym
- C.I. 52005 Synonym
- Azure A dye Synonym
- Azure A chloride Synonym
- Azure Blue Cert Synonym
- 3-Amino-7-dimethylaminophenothiazin-5-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.81 g/mol | CAS Common Chemistry |
| 291.807 g/mol | RDKit | |
| 291.797 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azure_A | CAS Common Chemistry |
| Canonical SMILES | [Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(C=CC13)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGWTYMLATMNCCZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Azure A | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.150000000000006 Ų | RDKit |
| 42.15 Ų | RDKit | |
| LogP | 0.3827999999999999 | RDKit |
| 0.3828 | RDKit | |
| Molar Refractivity | 80.27240000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 291.059696128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 291.81 g/mol. Edit any field — others recompute live.
