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CAS No.: | 12225-85-3 |
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Name: | Reactive Orange 13 |
Molecular Structure: | |
Formula: | C24H15ClN7Na3O10S3 |
Molecular Weight: | 762.0341 |
Synonyms: | Trisodium 2-[(2E)-2-[6-[(4-amino-6-chloro-1, 3, 5-triazin-2-yl)-methylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1, 5-disulfonate; |
EINECS: | 274-700-1 |
The Reactive orange 13, with the CAS registry number of 12225-85-3, is also known as Trisodium 2-((6-((4-amino-6-chloro-1, 3, 5-triazin-2-yl)methylamino)-1-hydroxy-3-sulphonato-2-naphthyl)azo)naphthalene-1, 5-disulphonate. This chemical's molecular formula is C24H15ClN7Na3O10S3 and molecular weight is 762.0341. What's more, its IUPAC name is Trisodium 2-[(2E)-2-[6-[(4-amino-6-chloro-1, 3, 5-triazin-2-yl)-methylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1, 5-disulfonate.
Physical properties about Reactive orange 13 are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5; (4)ACD/LogD (pH 7.4): -5; (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: 17; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 266.07 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[Na+].[Na+].Clc1nc(nc(n1)N(c5cc4\C=C(/C(=N/Nc3ccc2c(cccc2c3S([O-])(=O)=O)S([O-])(=O)=O)C(=O)c4cc5)S([O-])(=O)=O)C)N
(2) InChI: InChI=1/C24H18ClN7O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,30H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29);;;/q;3*+1/p-3/b31-19-;;;
(3) InChIKey: VIZGWLKMCGUYDK-FHBFLWOXBQ