CAS No.6408-51-1,ALIZARIN ASTROL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6408-51-1
Name:	ALIZARIN ASTROL

Formula:	C₂₂H₁₇N₂NaO₅S
Molecular Weight:	444.44
Synonyms:	Benzenesulfonicacid, 2-[[9,10-dihydro-4-(methylamino)-9,10-dioxo-1-anthracenyl]amino]-5-methyl-,monosodium salt (9CI);Alizarine blue AS;Acilan astrol B;
EINECS:	229-060-8
Density:	1.489g/cm3
PSA:	123.78000
LogP:	4.68660

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Specification

The Alizarine astrol, with the CAS registry number 6408-51-1, is also known as Alizarine blue AS. It belongs to the product categories of Aminoanthraquinones; Anthraquinones; Anthraquinonesulfonic Acids. Its EINECS registry number is 229-060-8. This chemical's molecular formula is C₂₂H₁₇N₂NaO₅S and molecular weight is 444.44. What's more, its IUPAC name is Sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.

Physical properties about Alizarine astrol are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): -0.77; (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: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 103.37 Å².

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)c1cc(ccc1Nc4c3C(=O)c2ccccc2C(=O)c3c(cc4)NC)C
(2) InChI: InChI=1/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1
(3) InChIKey: RIJLWEYDGZAVGC-REWHXWOFAZ