1H-1,4-Benzodiazepine-2,5-dione,7-chloro-3,4-dihydro- (5177-39-9)

This chemical is called 7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione, and it can also be named as 1H-1,4-Benzodiazepine-2,5-dione, 7-chloro-3,4-dihydro-. With the molecular formula of C₉H₇ClN₂O₂, its molecular weight is 210.62. The CAS registry number of this chemical is 5177-39-9.

Other characteristics of the 7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione can be summarised as followings: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.13; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 38.09; (8)ACD/KOC (pH 7.4): 38.09; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 50.27 cm³; (15)Molar Volume: 151 cm³; (16)Polarizability: 19.93×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.394 g/cm³; (19)Flash Point: 299.7 °C; (20)Enthalpy of Vaporization: 85.76 kJ/mol; (21)Boiling Point: 572 °C at 760 mmHg; (22)Vapour Pressure: 4.3E-13 mmHg at 25°C.

Uses of this chemical: The 7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione could react with O¹,O²-isopropylidene-a-D-5,6-anhydro-glucofuranose and obtain the 7-chloro-1-[2-hydroxy-2-(6-hydroxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-ethyl]-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione. This reaction needs the reagent of K₂CO₃, Bu₄NBr and the solvent of dimethylformamide. In addition, this reaction should be taken for 12 hours at the temperature of 100 °C. The yield is 70 %.

You can still convert the following datas into molecular structure:
1.SMILES: Clc2cc1c(NC(=O)CNC1=O)cc2
2.InChI: InChI=1/C9H7ClN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
3.InChIKey: DUAONSMGNHXBMX-UHFFFAOYAI
4.Std. InChI: InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)9(14)11-4-8(13)12-7/h1-3H,4H2,(H,11,14)(H,12,13)
5.Std. InChIKey: DUAONSMGNHXBMX-UHFFFAOYSA-N