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Acid Blue 45
CAS: 2861-02-1 | C14H10N2Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2861-02-1
Molecular Formula:
C14H10N2Na2O10S2
Molecular Mass:
476.35 g/mol
Names and Synonyms:
Acid Blue 45
Alizarine Paper Blue BP
2,6-Anthracenedisulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, sodium salt (1:2)
2,6-Anthracenedisulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, disodium salt
2,6-Anthraquinonedisulfonic acid, 4,8-diamino-1,5-dihydroxy-, disodium salt
C.I. 63010
Acid Alizarine Sapphire B
Acid Leather Blue CB
Acilan Sapphirol B
Airedale Blue B
Alizarine Blue BV
Alizarine Blue MB
Alizarine Blue SAP-CF
Alizarine Blue SAPR-CF
Alizarine Blue SAP Special CF
Alizarine Brilliant Blue G
Alizarine Brilliant Blue 2BS
Alizarine Light Blue B
Alizarine Light Blue BN
Alizarine Saphirol B
Alizarine Sapphire
Alizarine Sapphire BLN
Alizarine Sapphire BN
Anthraquinone Blue B
Anthraquinone Blue BN
Anthraquinone Blue BP
Bucacid Blue BL
Calcocid Alizarine Blue SAPB
C.I. Acid Blue 45
Eloxone Blue RL
Erio Cyanine S
Fast Bond Blue GDS
Fenazo Light Blue
Kiton Fast Blue CB
Mitsui Alizarine Saphirol B
Oxanal Fast Blue CB
Quinizol Blue BP
Solway Blue BN
Tertracid Light Blue B
Vondacid Light Blue BG
Vondacid Light Blue BN
Acid Blue 45
Ext D and C Blue No. 4
Sodium 4,8-diamino-1,5-dihydroxyanthraquinone-2,6-disulfonate
Disodium 4,8-diamino-1,5-dihydroxyanthraquinone-2,6-disulfonate
1,5-Dihydroxy-4,8-diaminoanthraquinone-2,6-disulfonic acid, disodium salt
Alizarin Sapphirol B
Sandolan Blue E-BL
Egacid Blue B
Lissamine Blue B
Sandolan Blue E-BLI
Erio Fast Cyanine S Conc
Alizarine Blue GS
Dyacid Blue GL
Simacid Blue 24911
Best Acid Brilliant Blue BS
Lissamine Blue BN
Triacid Light Blue B
Lerui Acid Blue B
Egacid Blue BG
Naphthazine Brilliant Blue 2BS
Lissamine Blue BM
Dycosacid Blue B
Vicoacid Blue 45
Suracid Blue BGL
Acid Light Blue B
Multacid Blue B
Nylosan Blue E-BL 200
Acid Blue B
Acid Blue B (Chinese)
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na].[Na]
InChI:
InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;
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 | 476.35 g/mol | CAS Common Chemistry |
| 476.3520000000002 g/mol | RDKit | |
| 475.95722507999994 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1C2=C(O)C(=CC(N)=C2C(=O)C3=C(O)C(=CC(N)=C13)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);; | CAS Common Chemistry |
| InChI Key | InChIKey=IZFZHFUNCFERDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Blue 45 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 235.37999999999997 Ų | RDKit |
| LogP | -1.2306000000000001 | RDKit |
| Molar Refractivity | 103.04060000000001 | RDKit |
