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81-51-6

Basic Information
CAS No.: 81-51-6
Name: 1-amino-2,4-dihydroxyanthraquinone
Molecular Structure:
Molecular Structure of 81-51-6 (1-amino-2,4-dihydroxyanthraquinone)
Formula: C14H9NO4
Molecular Weight: 255.23
Synonyms: Anthraquinone,1-amino-2,4-dihydroxy- (8CI);1-Amino-2,4-dihydroxyanthraquinone;4-Amino-1,3-dihydroxyanthraquinone;4-Aminoxanthopurpurin;NSC 81259;1-Amino-2,4-dihydroxyanthracene-9,10-dione;1-Azanyl-2,4-dihydroxy-anthracene-9,10-dione;
EINECS: 201-356-1
Density: 1.613 g/cm3
Boiling Point: 578.1 °C at 760 mmHg
Flash Point: 303.4 °C
PSA: 100.62000
LogP: 2.03660
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    9,10-Anthracenedione,1-amino-2,4-dihydroxy- cas 81-51-6Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 9,10-Anthracenedione,1-amino-2,4-dihydroxy-, with the CAS registry number 81-51-6, is also known as 1-Amino-2,4-dihydroxyanthraquinone. This chemical's molecular formula is C14H9NO4 and molecular weight is 255.23. What's more, its systematic name is 1-Amino-2,4-dihydroxyanthracene-9,10-dione and its EINECS number is 201-356-1.

Physical properties of 9,10-Anthracenedione,1-amino-2,4-dihydroxy- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 363.35; (6)ACD/BCF (pH 7.4): 71.94; (7)ACD/KOC (pH 5.5): 2335.62; (8)ACD/KOC (pH 7.4): 462.44; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 66.66 cm3; (15)Molar Volume: 158.2 cm3; (16)Polarizability: 26.42×10-24 cm3; (17)Surface Tension: 94.4 dyne/cm; (18)Density: 1.613 g/cm3; (19)Flash Point: 303.4 °C; (20)Enthalpy of Vaporization: 89.73 kJ/mol; (21)Boiling Point: 578.1 °C at 760 mmHg; (22)Vapour Pressure: 5.79E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)N
(2)InChI: InChI=1S/C14H9NO4/c15-12-9(17)5-8(16)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,16-17H,15H2
(3)InChIKey: QUXBARPXUAPKDG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 2500 mg/kg (2500 mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 21(12), Pg. 27, 1977.