ponceau 4R
Conditions | Yield |
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With sodium hydrogencarbonate In benzene at 85℃; for 24h; | 80.6% |
Conditions | Yield |
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In dichloromethane; water pH=7; |
Conditions | Yield |
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In dichloromethane; water pH=7; |
Conditions | Yield |
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With AgBr-TiO2 nanoparticles immobilized on polyacrylonitrile In water at 20℃; Reagent/catalyst; Irradiation; |
The New coccine is an organic compound with the formula C20H11N2Na3O10S3. The IUPAC name of this chemical is trisodium(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate. With the CAS registry number 2611-82-7, it is also named as Trisodium 1-(1-naphthylazo)-2-hydroxynaphthalene-4',6,8-trisulphonate. The product's categories are Organics; Analytical Chemistry; Food Colors by Food Sanitation Law in Japan. Besides, it is a deep red powder, which should be stored in a closed cool and dry place. It is used for dyeing wool, silk, nylon, leather, paper, plastic, wood, medicine and cosmetics. What's more, it can also be used to make ink.
Physical properties about New coccine are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (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: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 233.2 Å2.
Preparation: this chemical can be prepared by 1,4-amino-naphthalene sulfonic acid and 2-naphthol-6, 8-disulfonic acid.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c4ccc(/N=N/c1c2c(ccc1O)cc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c3ccccc34
(2)InChI: InChI=1/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
(3)InChIKey: SWGJCIMEBVHMTA-DFZHHIFOAW
(4)Std. InChI: InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
(5)Std. InChIKey: SWGJCIMEBVHMTA-UHFFFAOYSA-K
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1600mg/kg (1600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA | Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967. |
mouse | LDLo | oral | 8gm/kg (8000mg/kg) | Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979. | |
rat | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA | Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967. |
rat | LD50 | intravenous | 1gm/kg (1000mg/kg) | Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979. | |
rat | LD50 | oral | > 8gm/kg (8000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967. |
rat | LD50 | unreported | 2gm/kg (2000mg/kg) | Nara Igaku Zasshi. Journal of the Nara Medical Association. Vol. 30, Pg. 179, 1979. |
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