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| CAS No.: | 12237-86-4 |
|---|---|
| Name: | Acid blue 127:1 |
| Molecular Structure: | |
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| Formula: | C41H26N4Na2O10S2 |
| Molecular Weight: | 844.78 |
| Synonyms: | C.I. Acid blue 127:1;Methane, bis(4-((4-amino-3-sulfo-1-anthraquinonyl)amino)phenyl)-, disodium salt;2-Anthracenesulfonic acid, 4,4'-((methylenebis(4,1-phenyleneimino))bis(1-amino-9,10-dioxo-, disodium salt;2-Anthracenesulfonic acid, 4,4'-(methylenebis(4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxo-, sodium salt (1:2); |
| EINECS: | 247-287-0 |
| PSA: | 275.54000 |
| LogP: | 8.75800 |
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- Total:15 Page 1 of 1 1
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Specification
The 4,4'-Bis(4-amino-3-sulfo-1-anthraquinonylamino)diphenylmethane, disodium salt, with the CAS registry number 12237-86-4, is also known as Methane, bis(4-((4-amino-3-sulfo-1-anthraquinonyl)amino)phenyl)-, disodium salt. This chemical's molecular formula is C41H26N4Na2O10S2 and molecular weight is 844.78. What's more, its systematic name is Disodium 4,4'-[methylenebis(4,1-phenyleneimino)]bis(1-amino-9,10-dioxo-9,10-dihydro-2-anthracenesulfonate).
Physical properties of 4,4'-Bis(4-amino-3-sulfo-1-anthraquinonylamino)diphenylmethane, disodium salt are: (1)ACD/LogP: 5; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 0.50; (4)ACD/LogD (pH 7.4): 0.50; (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: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 206.74 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc(c3c(c1N)C(=O)c2ccccc2C3=O)Nc4ccc(cc4)Cc5ccc(cc5)Nc8c7C(=O)c6ccccc6C(=O)c7c(c(c8)S([O-])(=O)=O)N
(2)Std. InChI: InChI=1S/C41H28N4O10S2.2Na/c42-36-30(56(50,51)52)18-28(32-34(36)40(48)26-7-3-1-5-24(26)38(32)46)44-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)45-29-19-31(57(53,54)55)37(43)35-33(29)39(47)25-6-2-4-8-27(25)41(35)49;;/h1-16,18-19,44-45H,17,42-43H2,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2
(3)Std. InChIKey: RISWUWJFSHOUBJ-UHFFFAOYSA-L