CAS No.117-06-6,1-AMINO-5-BENZOYLAMINOANTHRAQUINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117-06-6
Name:	1-AMINO-5-BENZOYLAMINOANTHRAQUINONE

Formula:	C₂₁H₁₄N₂O₃
Molecular Weight:	342.354
Synonyms:	Anthraquinone,1-amino-5-benzamido- (6CI,7CI);Benzamide, N-(5-amino-1-anthraquinonyl)- (8CI);1-Amino-5-benzamido-9,10-anthraquinone;1-Amino-5-benzamidoanthraquinone;1-Amino-5-benzoylaminoanthraquinone;1-Benzamido-5-amino-9,10-anthraquinone;1-Benzamido-5-aminoanthraquinone;5-Benzamido-1-aminoanthraquinone;NSC 13981;
EINECS:	204-169-3
Density:	1.425g/cm³
Boiling Point:	535.2 °C at 760 mmHg
Flash Point:	277.5 °C
Appearance:	white crystalline and tastes slightly bitter and astringent
PSA:	89.26000
LogP:	3.95070

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Specification

The 1-Amino-5-benzoylaminoanthraquinone, with cas registry number 117-06-6, has the systematic name of N-(5-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)benzamide. Its IUPAC name is the same one. Besides this, it is also called benzamide, N-(5-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 419.78; (6)ACD/BCF (pH 7.4): 419.77; (7)ACD/KOC (pH 5.5): 2625.19; (8)ACD/KOC (pH 7.4): 2625.17; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.69 Å²; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 97.48 cm³; (15)Molar Volume: 240.2 cm³; (16)Polarizability: 38.64×10^-24cm³; (17)Surface Tension: 75.6 dyne/cm; (18)Enthalpy of Vaporization: 81.15 kJ/mol; (19)Vapour Pressure: 1.58E-11 mmHg at 25°C.

Uses of 1-Amino-5-benzoylaminoanthraquinone: it can be used to produce 1-Amino-5-benzoylamino-2,4-dibromo-9,10-anthraquinone. This reaction will need reagent Bromine and H₂O. The reaction time is 6 hour(s) with reaction temperature of 75 ℃. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1N)C(=O)c3c2cccc3NC(=O)c4ccccc4
(2)InChI: InChI=1/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26)
(3)InChIKey: FWEQPMZEKHHFTB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26)
(5)Std. InChIKey: FWEQPMZEKHHFTB-UHFFFAOYSA-N