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Home> Encyclopedia > Hot Product Listed 7   > 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
4547-02-8 structure

7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione

Iupac Name:7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CAS No.:4547-02-8
EINECS(EC#): 610-252-9
Molecular Weight:286.777
Molecular Formula:C15H11ClN2S (isomer)
Names and Identifiers
Synonyms

(z)-7-chloro-5-phenyl-1h-benzo[e][1,4]diazepine-2(3h)-thione 1,3-dihydro-5-phenyl-7-chloro-2h-1,4-benzodiazepine-2-thione 1,3-dihydro-7-chloro-5-phenyl-2h-1,4-benzodiazepine-2-thione 1,3-dihydro-7chloro-5phenyl-2h-1,4-benzodiazepine-2-thione 6264AB 7-chloranyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzenodiazep 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzodiazepin-2-thione 7-chloro-1,3-dihydro-5-phenyl-2h-1,4-benzodiazepine-2-thion e 7-chloro-2,3-dihydro-5-phenyl-1h-1,4-benzodiazepine-2-thione 7-chloro-5-phenyl-1,3-dihydro-[1,4]benzodiazepine-2-thione 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione 7-chloro-5-phenyl-1,3-dihydro-2h-1,4-benzodiazepine-2-thione 7-chloro-5-phenyl-1h-benzo[e]-[1,4]diazepine-2(3h)-thione 7-chloro-5phenyl-3-h-1,4-benzodiazepine-2-thione A826812 AC1LGTHP AC-8701 AE-641/00770055 AJ-95078 AKOS005067468 AN-7752 bdbm71907 Benzp-dinitride-thio-ketone c15h11cln2s CHEMBL1492697 cid_826706 DB-070654 EBD30560 HMS2342P04 I14-7887 MLS000546748 MOLPORT-002-800-965 Q-201825 SC-15699 SCHEMBL11530714 SCHEMBL7323716 smr000113873 TC-160060 thionordazepam ULILTJWAJZIROM-UHFFFAOYSA-N ZINC38337185

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)
InChkey
ULILTJWAJZIROM-UHFFFAOYSA-N
Canonical Smiles
C1C(=S)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
Properties
Appearance
light yellow crystal
Density
1.32
Melting Point
248-250 °C
Boiling Point
408.9 °C at 760 mmHg
Refractive Index
1.684?
Flash Point
408.9 °C at 760 mmHg
HS Code
2933990090
Storage temp
-20°C Freezer
Safety and Handling
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

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Synthesis Route
4547-02-8Total: 1 Synthesis Route
Computational chemical data
  • Molecular Weight:286.777g/mol
  • Molecular Formula:C15H11ClN2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:286.033
  • Monoisotopic Mass:286.033
  • Complexity:376
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:56.5A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAABEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHAYQAAAADArBWCQwwILAAACk AyRiRACCAAAhBwkIiAAgZpgIYKLBk5GUIAhgkADIyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAA AA==
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