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Molecule
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
Identifiers
CAS Registry Number
531-57-7
SMILES
CNc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChI Key
OBKVLZKRUVYQNQ-UHFFFAOYSA-M
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
Names and Synonyms
- Azure C Synonym
- Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride (1:1) Synonym
- Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride Synonym
- Azure C Synonym
- Monomethylthionine Synonym
- 3-Amino-7-methylaminophenazathionium chloride Synonym
- Monomethylthionine chloride Synonym
- 3-Amino-7-methylaminophenothiazin-5-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.78 g/mol | CAS Common Chemistry |
| 277.77 g/mol | chempirical lib | |
| 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 |
| 0.3585 | RDKit | |
| Molar Refractivity | 75.49210000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 277.044046064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 277.78 g/mol. Edit any field — others recompute live.
