Name: REACTIVE BLUE 5
SKU: 16823-51-1

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Basic Information

Molecular Structure:
CAS No.:	16823-51-1
Name:	REACTIVE BLUE 5

Formula:	C₂₉H₂₀ClN₇O₁₁S₃
Molecular Weight:	774.169
Synonyms:	C.I. 61205:1;C.I. Reactive Blue 5;Cibacron Blue BR;Cibacron BlueP-BR;Cibacron Brilliant Blue BR;Cibacron Brilliant Blue BR-P;CibacronBrilliant Blue FBR-P;Cibacron Brilliant Blue II;Helaktyn Blue Pure D-GR;Helaktyn Pure Blue D-GR;Kayacion Blue P-GR;Orbaktiv Brilliant Blue T-BR;Ostazin Blue H-BR;Ostazin Brilliant Blue H-BR;Procion Blue H-GR;Procion BlueP-GR;Procion Brilliant Blue HGR;Reactive Blue 5;Reactive Brilliant Blue 2KT;Reactive Brilliant Blue K-GR;Reactive Brilliant Sky Blue 2KT;2-Anthracenesulfonicacid,1-amino-4-[3-[[4-chloro-6-(m-sulfoanilino)-s-triazin-2-yl]amino]-4-sulfoanilino]-9,10-dihydro-9,10-dioxo-(8CI);2-Anthraquinonesulfonic acid,1-amino-4-[3-[(4-chloro-6-m-sulfoanilino-s-triazin-2-yl)amino]-4-sulfoanilino]-(6CI);
EINECS:	240-844-9
Density:	1.845g/cm³
PSA:	323.17000
LogP:	7.89610

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Specification

The 2-Anthracenesulfonicacid,1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, with CAS registry number 16823-51-1, belongs to the following product category: Organics. It has the systematic name of 1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. And the chemical formula of this chemical is C₂₉H₂₀ClN₇O₁₁S₃. What's more, its EINECS is 240-844-9.

Physical properties of 2-Anthracenesulfonicacid,1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.56; (4)ACD/LogD (pH 7.4): -3.56; (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: 18; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 241.02 Å²; (13)Index of Refraction: 1.785; (14)Molar Refractivity: 176.86 cm³; (15)Molar Volume: 419.4 cm³; (16)Polarizability: 70.11×10^-24cm³; (17)Surface Tension: 114.5 dyne/cm; (18)Density: 1.845 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(nc(n1)Nc5cc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)ccc5S(=O)(=O)O)Nc6cccc(c6)S(=O)(=O)O
(2)InChI: InChI=1/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
(3)InChIKey: NSDSIQGBHACTLY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
(5)Std. InChIKey: NSDSIQGBHACTLY-UHFFFAOYSA-N