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Safranin
CAS: 477-73-6 | C20H19ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
477-73-6
Molecular Formula:
C20H19ClN4
Molecular Weight:
350.85300000000007 g/mol
Names and Synonyms:
Safranin
Phenazinium, 3,7-diamino-2,8-dimethyl-5-phenyl-, chloride (1:1)
Safranine O
C.I. Basic Red 2
Phenazinium, 3,7-diamino-2,8-dimethyl-5-phenyl-, chloride
C.I. 50240
Brilliant Safranine G
Brilliant Safranine BR
Brilliant Safranine GR
Calcozine Red Y
3,7-Diamino-2,8-dimethyl-5-phenylphenazinium chloride
Hidaco Safranine
Leather Red HT
Mitsui Safranine T
Nippon Kagaku Safranine T
Nippon Kagaku Safranine GK
Safranin
Safranin O
Safranine
Safranine GF
Safranine OK
Safranine Superfine G
Safranine TH
Safranine TN
Safranine TS
Safranine YN
Safranine A
Safranine B
Safranine G
Safranine J
Safranine T
Safranine Y
Safranine Zh
2,8-Dimethylphenosafranine
Safranin T
Basic Red 2
Tolusafranine
Gossypimine
Safranine OK 70:100
Duasyn Basic Red TH
Lowacryl Red 2
Lowacryl Red 2 Conc
Basic Pink
Safranin orange
o-Safranin
3,7-Diamino-2,8-dimethyl-5-phenylphenazin-5-ium chloride
Identifiers:
SMILES:
Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-]
InChI:
InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 350.85300000000007 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 350.129824288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4499399999999997 | RDKit |
| molecular_mass | 350.85 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Safranin None | Legacy Database |
| cas-canonical-smile | [Cl-].N=1C=2C=C(C(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(N)C(=CC14)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H None | Legacy Database |
| cas-inchi-key | InChIKey=OARRHUQTFTUEOS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Safranine None | Legacy Database |
| wikipedia-name | Safranin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 99.07980000000002 | RDKit |
