CAS No.4547-02-8,BENZP-DINITRIDE-THIO-KETONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4547-02-8
Name:	BENZP-DINITRIDE-THIO-KETONE
Article Data:	19

Formula:	C₁₅H₁₁ClN₂S
Molecular Weight:	286.785
Synonyms:	Benzp-dinitride-thio-ketone;2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-;
Density:	1.32 g/cm³
Melting Point:	248-250 °C
Boiling Point:	408.9 °C at 760 mmHg
Flash Point:	201.1 °C
Appearance:	light yellow crystal
PSA:	56.48000
LogP:	3.50390

Synthetic route

: 1088-11-5
desmethyldiazepam

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

Conditions

Conditions	Yield
With n-butyllithium; tetraphosphorus decasulfide In tetrahydrofuran; hexane for 16h; Heating;	87%
With tetraphosphorus decasulfide In pyridine Heating; 1.) 30 min. reflux, 2.) 1 h;	67%
With tetraphosphorus decasulfide; sodium hydrogencarbonate In acetonitrile for 24h; Heating;
With Lawessons reagent In 1,2-dimethoxyethane at 75℃;
With tetraphosphorus decasulfide; triethylamine In toluene at 75℃; for 8h; Solvent; Temperature; Inert atmosphere;	175 g

: 2898-08-0
2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

Conditions

Conditions	Yield
Stage #1: 2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one With aluminum (III) chloride; chlorine In dichloromethane at 10 - 20℃; Stage #2: With sodiumsulfide nonahydrate; tetrabutylammomium bromide; dihydrogen peroxide for 2h; Reflux;	78.7%

: 59318-11-5
di-morpholin-4-yl-phosphinic acid 7-chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-yl ester

triethylimine: triethylimine

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

Conditions

Conditions	Yield
In tetrahydrofuran

: 719-59-5
2-Amino-5-chlorobenzophenone

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: cyclohexane / 4 h / 60 - 81 °C 2: hexamethylenetetramine; ammonium bicarbonate / ethanol / 6 h / 40 - 50 °C 3: triethylamine; tetraphosphorus decasulfide / toluene / 8 h / 75 °C / Inert atmosphere View Scheme

: 45649-48-7
(2-Aminomethyl-[1,3]dioxolan-2-yl)-methanol

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 59820-66-5
{2-[(7-chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-ylamino)-methyl]-[1,3]dioxolan-2-yl}-methanol

Conditions

Conditions	Yield
In ethanol at 100℃; for 3h;	90%

: 593-77-1
N-Methylhydroxylamine

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 77175-99-6
N-(7-Chlor-5-phenyl-3H-1,4-benzodiazepin-2-yl)-N-methylhydroxylamin

Conditions

Conditions	Yield
In methanol for 1.5h; Heating;	87%

: 57963-29-8
(3-azidoacetonyl)amine, ethylene ketal

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 57963-28-7
(2-azidomethyl-[1,3]dioxolan-2-ylmethyl)-(7-chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-yl)-amine

Conditions

Conditions	Yield
In ethanol	87%
In ethanol; water

: 117267-37-5
2-(methanesulfonamido)propionhydrazide

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 124938-99-4
N-[1-(8-Chloro-6-phenyl-4H-2,3,5,10b-tetraaza-benzo[e]azulen-1-yl)-ethyl]-methanesulfonamide

Conditions

Conditions	Yield
Heating;	84%

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 4114-31-2
ethylhydrazine carboxylate

: 31262-81-4
3-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)carbazic acid ethyl ester

Conditions

Conditions	Yield
In ethanol for 24h; Heating;	77%

: 56-40-6
glycine

: 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione

: 61197-97-5
N-(7-chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-yl)-glycine

Conditions

Conditions	Yield
With sodium carbonate In ethanol; water	77%

Raw Materials

Downstream Products

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Specification

The IUPAC name of Benzp-dinitride-thio-ketone is 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione. With the CAS registry number 4547-02-8, it is also named as 2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-. Besides, it is light yellow crystal. In addition, its molecular formula is C₁₅H₁₁ClN₂S and molecular weight is 286.78.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 439.02; (6)ACD/BCF (pH 7.4): 437.02; (7)ACD/KOC (pH 5.5): 2710.71; (8)ACD/KOC (pH 7.4): 2698.35; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Index of Refraction: 1.684; (13)Molar Refractivity: 82.06 cm³; (14)Molar Volume: 215.9 cm³; (15)Surface Tension: 47.2 dyne/cm; (16)Density: 1.32 g/cm³; (17)Flash Point: 201.1 °C; (18)Melting Point: 248-250 °C; (19)Enthalpy of Vaporization: 66.09 kJ/mol; (20)Boiling Point: 408.9 °C at 760 mmHg; (21)Vapour Pressure: 6.79E-07 mmHg at 25 °C.

Preparation of Benzp-dinitride-thio-ketone: you can put 5-Chloro-2-[(chloroacetyl)amino]benzophenone to react with Hexamethylenetetramine under alkaline condition. And you would get 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-ketone. Then put it to react with Phosphorus pentasulfide under the protection of nitrogen. And you will get the product.

Uses of Benzp-dinitride-thio-ketone: this chemical is used as intermediate of hypnotics Alprazolam. Moreover, it can react with N-Methyl-hydroxylamine to get N-(7-Chlor-5-phenyl-3H-1,4-benzodiazepin-2-yl)-N-methylhydroxylamin.

This reaction needs Methanol by heating for 1.5 hours. The yield is 87 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc3cc\1c(NC(=S)C/N=C/1c2ccccc2)cc3
(2)InChI:InChI=1/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
(3)InChIKey:ULILTJWAJZIROM-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
(5)Std. InChIKey:ULILTJWAJZIROM-UHFFFAOYSA-N

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