CAS No.24124-40-1,BLUE BASE P-3R Suppliers

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Basic Information

Molecular Structure:
CAS No.:	24124-40-1
Name:	BLUE BASE P-3R
Article Data:	3

Formula:	C₂₃H₂₁N₃O₈S₂
Molecular Weight:	531.567
Synonyms:	2-Anthracenesulfonicacid, 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulfoanilino)-9,10-dihydro-9,10-dioxo-(8CI);
EINECS:	246-025-2
Density:	1.64 g/cm³
PSA:	223.71000
LogP:	6.18560

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Specification

The 2-Anthracenesulfonicacid,1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo- is an organic compound with the formula C₂₃H₂₁N₃O₈S₂. With the CAS registry number 24124-40-1, the IUPAC name of this chemical is 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid.

Physical properties about 2-Anthracenesulfonicacid,1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo- are: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.8; (4)ACD/LogD (pH 7.4): -3.88; (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: 11; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 147.36 Å²; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 129.05 cm³; (15)Molar Volume: 324 cm³; (16)Polarizability: 51.16×10^-24cm³; (17)Surface Tension: 89.1 dyne/cm; (18)Density: 1.64 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1c(c(c(c(N)c1C)C)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N)C
(2)InChI: InChI=1/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)
(3)InChIKey: LQWXDEOZWGMSAR-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)
(5)Std. InChIKey: LQWXDEOZWGMSAR-UHFFFAOYSA-N