(3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Base Information

• Chemical Name: (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• CAS No.: 50886-63-0
• Molecular Formula: C17H16 N2 O2
• Molecular Weight: 280.32
• UNII: MF63NR5JR3
• DSSTox Substance ID: DTXSID40965124
• Wikidata: Q27139519
• Metabolomics Workbench ID: 65595
• Mol file: 50886-63-0.mol

Synonyms:cyclopeptine;50886-63-0;(S)-cyclopeptine;Cyclopeptin;(3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;MF63NR5JR3;(3S)-3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;(4S)-4-BENZYL-5-METHYL-2,5-DIAZABICYCLO[5.4.0]UNDECA-7,9,11-TRIENE-3,6-DIONE;1H-1,4-Benzodiazepine-2,5-dione, 3,4-dihydro-4-methyl-3-(phenylmethyl)-, (3S)-;(4S)-4-BENZYL-5-METHYL-2,5-DIAZABICYCLO(5.4.0)UNDECA-7,9,11-TRIENE-3,6-DIONE;(-)-cyclopeptine;58K;UNII-MF63NR5JR3;(3S)-3-Benzyl-4-methyl-1,3-dihydro-1,4- benzodiazepine-2,5-dione;CHEBI:71333;DTXSID40965124;AKOS040734821;C20579;Q27139519;3-Benzyl-2-hydroxy-4-methyl-3,4-dihydro-5H-1,4-benzodiazepin-5-one;(3S)-3,4-DIHYDRO-4-METHYL-3-(PHENYLMETHYL)-1H-1,4-BENZODIAZEPINE-2,5-DIONE;(3S)-3-benzyl-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

Chemical Property of (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Chemical Property:

• Vapor Pressure: 1.1E-10mmHg at 25°C
• Boiling Point: 514.3°Cat760mmHg
• PKA: 13.20±0.40(Predicted)
• Flash Point: 264.8°C
• PSA: 49.41000
• Density: 1.206g/cm³
• LogP: 2.39790
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 280.121177757
• Heavy Atom Count: 21
• Complexity: 404

Purity/Quality:

98%Min ^*data from raw suppliers

Cyclopeptine ≥99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• Isomeric SMILES: CN1[C@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• Uses: Cyclopeptine is a benzodiazepine metabolite produced by a number of species of Penicillium. While there is little literature about the metabolite, there is considerable interest in the enzymes responsible for the biosynthesis of the benzodiazepine nucleus, cyclopeptine synthetase. Cyclopeptine is a benzodiazepine Penicillium species metabolite.

Technology Process of (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

There total 10 articles about (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

(3S)-3,4-dihydro-2-methoxy-N-methyl-3-phenylmethyl-[1,4]benzodiazepin-5(5H)one (211567-41-8) → (3S)-3,4-dihydro-4-methyl-3-phenylmethyl-[1,4]benzodiazepin-2,5(1H)-dione (50886-63-0)

Guidance literature:

With trifluoroacetic acid; In tetrahydrofuran; water; at 20 ℃; for 7h;

DOI:10.1016/S0040-4020(98)00437-2

Reference yield: 49.0%

N-(2-azidobenzoyl)-N-methyl-L-phenylalanine methyl ester (196928-07-1) → (3S)-3,4-dihydro-4-methyl-3-phenylmethyl-[1,4]benzodiazepin-2,5(1H)-dione (50886-63-0)

Guidance literature:

N-(2-azidobenzoyl)-N-methyl-L-phenylalanine methyl ester; With tributylphosphine; In toluene; for 13h; Reflux;

With trifluoroacetic acid; In tetrahydrofuran; water; toluene; at 20 ℃; for 2h;

DOI:10.1002/anie.201710567

Reference yield: 16.0%

carbon monoxide (201230-82-2) + 2-iodophenylamine (615-43-0) + (N-methyl)-L-phenylalanine methyl ester hydrochloride (19460-86-7) → (S)-5-Benzyl-1-methyl-3-phenyl-imidazolidine-2,4-dione (104792-46-3) + (3S)-3,4-dihydro-4-methyl-3-phenylmethyl-[1,4]benzodiazepin-2,5(1H)-dione (50886-63-0)

Guidance literature:

Pd(PPh₃)(OAc)2; In N,N,N,N,N,N-hexamethylphosphoric triamide;

DOI:10.1016/S0040-4039(00)98268-6

upstream raw materials:

carbon monoxide

2-iodophenylamine

(N-methyl)-L-phenylalanine methyl ester hydrochloride

N-Methyl-L-phenylalanine

Downstream raw materials:

(3S)-[1-(2-azidobenzoyl)]-3,4-dihydro-4-methyl-3-phenylmethyl-[1,4]benzodiazepin-2,5(1H)-dione

4-phenyl-3-hydroxyquinolin-2(1H)-one

3-benzylidene-4-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

(-)-benzomalvin A

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