3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one

Base Information

• Chemical Name: 3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one
• CAS No.: 177954-78-8
• Molecular Formula: C17H14F3N3O
• Molecular Weight: 333.313
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00444182
• Mol file: 177954-78-8.mol

Synonyms:177954-78-8;3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one;3-amino-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one;2H-1,4-Benzodiazepin-2-one, 3-amino-1,3-dihydro-5-phenyl-1-(2,2,2-trifluoroethyl)-;SCHEMBL3859605;DTXSID00444182;BCP21423;AKOS016009089;FT-0696240;A881434;3-amino-2-oxo-5-phenyl-1-(2,2,2-trifluorethyl)-2,3-dihydro-1h-1,4-benzodiazepine;3-Amino-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine;3-amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one;3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepine-2-one

Chemical Property of 3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one

Chemical Property:

• Boiling Point: 474.9±45.0 °C(Predicted)
• PKA: 7.15±0.40(Predicted)
• PSA: 58.69000
• Density: 1.36±0.1 g/cm3(Predicted)
• LogP: 2.91860
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 333.10889656
• Heavy Atom Count: 24
• Complexity: 500

Purity/Quality:

97% ^*data from raw suppliers

3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(F)(F)F)N

Technology Process of 3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one

There total 6 articles about 3-Amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepin-2(3H)-one 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: 91.0%

3-Azido-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepine (177954-77-7) → 3-amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo<1,4>diazepine (177954-78-8)

Guidance literature:

With water; triphenylphosphine; In tetrahydrofuran;

DOI:10.1016/S0040-4039(96)01475-X

Reference yield: 90.0%

3-oximino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo<1,4>diazepine (220892-17-1) → 3-amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo<1,4>diazepine (177954-78-8)

Guidance literature:

With hydrogen; pyrographite; ruthenium; In methanol; at 70 ℃; for 3h; under 2068.59 Torr;

DOI:10.1016/S0040-4020(98)01098-9

Reference yield:

2,3-dihydro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepine (23199-54-4) → 3-amino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo<1,4>diazepine (177954-78-8)

Guidance literature:

Multi-step reaction with 2 steps

1: t-butyl nitrite, potassium t-butoxide / toluene; tetrahydrofuran / 5 h / -40 °C / other reagent: potassium t-butoxide/isoamyl nitrite

2: 90 percent / hydrogen / Ru/carbon / methanol / 3 h / 70 °C / 2068.59 Torr

With tert.-butylnitrite; potassium tert-butylate; hydrogen; pyrographite; ruthenium; In tetrahydrofuran; methanol; toluene;

DOI:10.1016/S0040-4020(98)01098-9

upstream raw materials:

3-Azido-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepine

3-oximino-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo<1,4>diazepine

2,3-dihydro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1H-benzo[e][1,4]diazepine

2'-benzoyl-2-bromo-acetanilide

Downstream raw materials:

(2R)-3-(3,4-Dichlorophenyl)-N-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-2-(3-thienyl)propanamide

(R)-2-Amino-N-[(R)-2-oxo-5-phenyl-1-(2,2,2-trifluoro-ethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-phenyl-propionamide

3R-3-Amino-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepine