CAS No.5588-87-4,Benz[e]isatin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5588-87-4
Name:	Benz[e]isatin
Article Data:	26

Formula:	C₁₂H₇NO₂
Molecular Weight:	197.193
Synonyms:	3H-Benz[e]indole-1,2-dione(6CI);Benz[e]indoline-1,2-dione (8CI);1H-Benzo[e]indole-1,2(3H)-dione;4,5-Benzoisatin;Benz[e]isatin;Benzo[e]isatin;b-Naphthisatin;
Density:	1.391 g/cm³
Melting Point:	248-249 °C
PSA:	46.17000
LogP:	2.11260

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Specification

The Benz[e]isatin, with CAS registry number 5588-87-4, has the systematic name of 1H-benzo[e]indole-1,2(3H)-dione. And its IUPAC name is 3H-benzo[e]indole-1,2-dione. Besides this, its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₁₂H₇NO₂.

Physical properties of Benz[e]isatin: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.49; (6)ACD/BCF (pH 7.4): 13.33; (7)ACD/KOC (pH 5.5): 224.14; (8)ACD/KOC (pH 7.4): 221.42; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 55.26 cm³; (15)Molar Volume: 141.6 cm³; (16)Polarizability: 21.9×10^-24cm³; (17)Surface Tension: 61 dyne/cm.

Preparation: this chemical can be prepared by naphthalen-2-ylamine and 3-(4-chloro-phenyl)-2H-[1,2,4]triazin-5-one. This reaction will need reagent AcOH. The reaction time is 2 hour(s). The yield is about 81%.

Uses of Benz[e]isatin: it can be used to produce 3H-benz[e]indole-1,2-dione-1-oxime. This reaction will need reagents hydrochloric acid, sodium carbonate, water and hydroxylamine.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c2c(ccc1ccccc12)NC3=O
(2)InChI: InChI=1/C12H7NO2/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)13-12(11)15/h1-6H,(H,13,14,15)
(3)InChIKey: RVZFBDVLNFODOM-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H7NO2/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)13-12(11)15/h1-6H,(H,13,14,15)
(5)Std. InChIKey: RVZFBDVLNFODOM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	200mg/kg (200mg/kg)		Pharmaceutical Chemistry Journal Vol. 20, Pg. 756, 1986.