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7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

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Name

7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

EINECS N/A
CAS No. 5177-39-9 Density 1.394 g/cm3
PSA 58.20000 LogP 1.48870
Solubility N/A Melting Point N/A
Formula C9H7ClN2O2 Boiling Point 572 °C at 760 mmHg
Molecular Weight 210.62 Flash Point 299.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5177-39-9 (7-CHLORO-3,4-DIHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2,5-DIONE) Hazard Symbols N/A
Synonyms

7-Chloro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;NSC 319999;

Article Data 9

7-Chloro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione Specification

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

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