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70571-81-2

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Basic Information
CAS No.: 70571-81-2
Name: sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
Molecular Structure:
Molecular Structure of 70571-81-2 (sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate)
Formula: C22H17N3O6S·Na
Molecular Weight: 473.43
Synonyms: 2-Anthracenesulfonicacid, 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxo-,monosodium salt (9CI);4-((3-(Acetylamino)phenyl)amino)-1-amino-2-anthraquinonesulfonic acid, sodium salt;
EINECS: 274-675-7
Density: 1.63[at 20℃]
Solubility: 20mg/L at 20℃
PSA: 170.36000
LogP: 5.24990
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  • sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

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    70571-81-2

    sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

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    70571-81-2

    70571-81-2

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Specification

The Sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate, with the CAS registry number 70571-81-2, is also known as 4-((3-(Acetylamino)phenyl)amino)-1-amino-2-anthraquinonesulfonic acid, sodium salt. Its EINECS number is 274-675-7. This chemical's molecular formula is C22H17N3O6S·Na and molecular weight is 473.43. What's more, its systematic name is Sodium 4-[(3-acetamidophenyl)amino]-1-amino-9,10-dioxo-9,10-dihydro-2-anthracenesulfonate.

Physical properties of Sodium 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate are: (1)ACD/LogP: 2.029; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.47; (4)ACD/LogD (pH 7.4): -1.47; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 123.68 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C(Nc1cc(ccc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S([O-])(=O)=O)N)C
(2)Std. InChI: InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
(3)Std. InChIKey: MIBVDSFVCOIWCC-UHFFFAOYSA-M