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| CAS No.: | 4547-02-8 |
|---|---|
| Name: | BENZP-DINITRIDE-THIO-KETONE |
| Article Data: | 19 |
| Molecular Structure: | |
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|
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| 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 |
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- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
| 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 | 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
- 4547-02-8
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione
| 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 | 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 | 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 | 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 | 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 | 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 | 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 | Yield |
|---|---|
| With sodium carbonate In ethanol; water | 77% |
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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