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Blue Base P-3R

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Name

Blue Base P-3R

EINECS 246-025-2
CAS No. 24124-40-1 Density 1.64 g/cm3
PSA 223.71000 LogP 6.18560
Solubility N/A Melting Point N/A
Formula C23H21N3O8S2 Boiling Point N/A
Molecular Weight 531.567 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 24124-40-1 (BLUE BASE P-3R) Hazard Symbols N/A
Synonyms

2-Anthracenesulfonicacid, 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulfoanilino)-9,10-dihydro-9,10-dioxo-(8CI);

Article Data 3

Blue Base P-3R 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

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