1,8-Dihydroxy-4,5-dinitroanthraquinone - CAS 81-55-0

Name: 1,8-Dihydroxy-4,5-dinitroanthraquinone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036667
Product Name:	1,8-Dihydroxy-4,5-dinitroanthraquinone
CAS:	81-55-0
Synonyms:	81-55-0;1,8-DIHYDROXY-4,5-DINITROANTHRAQUINONE;4,5-Dinitrochrysazin;ARDP0006;1,8-Dinitro-4,5-dihydroxyanthraquinone;9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-;1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione;1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione;4,5-Dihydroxy-1,8-dinitroanthraquinone;NCI-C60742;9,10-Anthracenedione,1,8-dihydroxy-4,5-dinitro-;Anthraquinone, 1,8-dihydroxy-4,5-dinitro-;NSC 81256;Chrysazin, 4,5-dinitro-;HEO6302D6D;CHEMBL1535689;DTXSID0025076;NSC-81256;1,8-dihydroxy-4,5-dinitro-9,10-dihydroanthracene-9,10-dione;CCRIS 4796;1,8-Dihydroxy-4,5-dinitroanthra-9,10-quinone;EINECS 201-360-3;BRN 2182054;UNII-HEO6302D6D;1,8-Dihydroxy-4,5-dinitro Anthraquinone;AI3-62955;NSC81256;1,8-dihydroxy-4,5-dinitro-anthraquinone;4,8-dinitroanthraquinone;0-08-00-00460 (Beilstein Handbook Reference);SCHEMBL186885;DTXCID005076;9, 1,8-dihydroxy-4,5-dinitro-;Tox21_200725;BDBM50578686;AKOS015856377;4,5-dinitro-1,8-dihydroxyanthraquinone;Anthraquinone,8-dihydroxy-4,5-dinitro-;CAS-81-55-0;NCGC00091217-01;NCGC00091217-02;NCGC00091217-03;NCGC00091217-04;NCGC00258279-01;NCGC00258279-02;AC-11721;AS-67364;DB-056537;HY-121138;WLN: L C666 BVIVJ DQ GNW KNW NQ;CS-0079532;D2697;NS00038135;1,8-Dihydroxy-4,5-dinitroanthraquinone, 97%;D90099;1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone;1,8-Dihydroxy-4,5-dinitroanthra-9,10-quinone #;A840157;DIHYDROXY-4,5-DINITROANTHRAQUINONE, 1,8-;SR-01000323862;Q-200091;SR-01000323862-1;Q27279889;InChI=1/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18;

Technical Data

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Computed Properties

IUPAC Name:	1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
Description:	1,8-Dihydroxy-4,5-dinitroanthraquinone is an NS2B-NS3 protease-specific inhibitor used in the treatment of dengue fever and West Nile virus infections.
Molecular Weight:	463.6
Molecular Formula:	C24H25N5O3S
Canonical SMILES:	CC1CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC(=C3)C(=O)N4CCN(CC4)C5=NC=CC=N5
InChI:	InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
InChI Key:	GJCHQJDEYFYWER-UHFFFAOYSA-N
Boiling Point:	669.4±55.0°C at 760 mmHg
Melting Point:	>270°C (dec.)
Purity:	≥95%
Density:	1.838±0.06 g/cm3
Solubility:	Soluble in Dichloromethane (Very Slightly, Heated, Sonicated), DMSO (Slightly)
Appearance:	Solid
Storage:	Store at -20°C
MDL:	MFCD00019149
LogP:	2.73600

GHS Hazard Statement:	H315 (95.56%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-111574844-A	Synthesis method of disperse blue 54	20200514
KR-102144939-B1	Anthraquinone pigment synergist, pigment ink composition comprising the same and preparation method thereof	20190809
KR-102174800-B1	Anthraquinone based dyes for supercritical fluid dyeing and Supercritical fluid dyeing of polyester fabrics using the same	20190321
KR-102195418-B1	Disperse dyes for supercritical fluid dyeing and Supercritical fluid dyeing of nylon fabrics using the same	20190321
KR-20200112122-A	Anthraquinone based dyes for supercritical fluid dyeing and Supercritical fluid dyeing of polyester fabrics using the same	20190321

PMID	Publication Date	Title	Journal
25622337	20150501	Population-based in vitro hazard and concentration-response assessment of chemicals: the 1000 genomes high-throughput screening study	Environmental health perspectives
18573690	20081215	1,8-dinitro-4,5-dihydroxyantraquinone--solid-state linear-polarized IR-spectroscopy of oriented colloid particles as a suspension in nematic liquid crystal	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	549
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	330.01241515
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	330.01241515
Rotatable Bond Count:	0
Topological Polar Surface Area:	166 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4

1,8-Dihydroxy-4,5-dinitroanthraquinone - CAS 81-55-0

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

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