CAS No.6408-80-6,disodium 1-amino-9,10-dihydro-4-[(4-methyl-2-sulphonatophenyl)amino]-9,10-dioxoanthracene-2-sulphonate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6408-80-6
Name:	disodium 1-amino-9,10-dihydro-4-[(4-methyl-2-sulphonatophenyl)amino]-9,10-dioxoanthracene-2-sulphonate

Formula:	C₂₁H₁₄N₂Na₂O₈S₂
Molecular Weight:	532.45
Synonyms:	2-Anthracenesulfonicacid, 1-amino-9,10-dihydro-4-[(4-methyl-2-sulfophenyl)amino]-9,10-dioxo-,disodium salt (9CI);2-Anthracenesulfonic acid,1-amino-9,10-dihydro-9,10-dioxo-4-(2-sulfo-p-toluidino)-, disodium salt (8CI);Alizarine Azurol ASR;Alizarine Sky Blue FFG;Best Acid Blue CD-FG;C.I. 62070;C.I. Acid Blue 145;Special Blue CD-FG;Triacid Light Pure Blue FG;
EINECS:	229-069-7
Density:	1.343g/cm³
PSA:	203.35000
LogP:	4.72020

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Specification

The 2-Anthracenesulfonicacid, 1-amino-9,10-dihydro-4-[(4-methyl-2-sulfophenyl)amino]-9,10-dioxo-,sodium salt (1:2), with the CAS registry number 6408-80-6, is also known as Acid Blue 145. Its molecular formula is C₂₁H₁₄N₂Na₂O₈S₂ and molecular weight is 532.454. Moreover, it has the systematic name disodium 1-amino-4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.

Physical properties of 2-Anthracenesulfonicacid, 1-amino-9,10-dihydro-4-[(4-methyl-2-sulfophenyl)amino]-9,10-dioxo-,sodium salt (1:2): (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.27; (4)ACD/LogD (pH 7.4): -2.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 166.12 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S([O-])(=O)=O)N)C
(2)InChI: InChI=1/C21H16N2O8S2.2Na/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25;;/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
(3)InChIKey: RHCZISCTNGVWCV-NUQVWONBAC