3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate

Base Information

• Chemical Name: 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate
• CAS No.: 98626-45-0
• Molecular Formula: C16H22N2O3
• Molecular Weight: 290.362
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70394908
• Nikkaji Number: J1.821.386I
• ChEMBL ID: CHEMBL295683
• Mol file: 98626-45-0.mol

Synonyms:98626-45-0;tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetate;3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate;tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;CHEMBL295683;MFCD03426719;115406-14-9;1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (R)- (9CI);SCHEMBL5672901;DTXSID70394908;QTEDVVHLTMELTB-UHFFFAOYSA-N;BDBM50228281;MFCD02258988;AKOS007930202;CS-O-32318;SB30607;SY014475;SY269137;FT-0602887;F77313;tert-butyl 3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepine-1-acetate;tert-butyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-1-acetate;(7S-Amino-6-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-yl)-acetic acid tert-butyl ester;2,3,4,5-Tetrahydro-2-oxo-3-amino-1H-1-benzazepine-1-acetic acid tert-butyl ester;3-AMINO-2,3,4,5-TETRAHYDRO-2-OXO-1H-BENZAZEPINE-1-ACETIC ACID TERT-BUTYL ESTER;racemic tert-butyl 3-amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetate;tert-butyl (RS)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-1-acetate;tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)acetate

Chemical Property of 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate

Chemical Property:

• Melting Point: 107-109 °C
• Boiling Point: 483.2 °C at 760 mmHg
• PKA: 7.37±0.20(Predicted)
• Flash Point: 246 °C
• PSA: 72.63000
• Density: 1.133 g/cm³
• LogP: 2.99350
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 290.16304257
• Heavy Atom Count: 21
• Complexity: 403

Purity/Quality:

98%Min ^*data from raw suppliers

3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-aceticacid ter-butylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)N

Technology Process of 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate

There total 1 articles about 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate 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:

3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (86499-96-9) → 1-tert-butoxycarbonylmethyl-3S-amino-2,3,4,5-tetrahydro-1H-(1)-benzazepin-2-one (98626-45-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 83 percent / dimethylformamide / 16 h / 60 °C

2: 93 percent / kalium-(tert-butylat) / dimethylformamide / 1 h / 0 - 5 °C

3: 85 percent / 2-aminoethanol / 0.08 h / 80 °C

With potassium tert-butylate; ethanolamine; In N,N-dimethyl-formamide;

DOI:10.1002/hlca.19880710205

Reference yield: 79.0%

L-Tartaric acid (87-69-4,138508-61-9) + 1-tert-butoxycarbonylmethyl-3S-amino-2,3,4,5-tetrahydro-1H-(1)-benzazepin-2-one (98626-45-0) → (S)-1-t-butyloxycarbonylmethyl-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one tartrate salt (182561-27-9)

Guidance literature:

With benzaldehyde; In ethanol; for 14h; Heating;

DOI:10.1002/hlca.19880710205

Reference yield:

tert-butyl methyl ether (1634-04-4) + sodium carbonate (497-19-8) + 1-tert-butoxycarbonylmethyl-3S-amino-2,3,4,5-tetrahydro-1H-(1)-benzazepin-2-one (98626-45-0) → 3-amino-1-benzyloxycarbonylmethyl-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one (86499-26-5,103412-68-6)

Guidance literature:

With p-toluenesulfonic acid monohydrate; benzyl alcohol; In dichloromethane; toluene;

upstream raw materials:

3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Downstream raw materials:

(S)-1-t-butyloxycarbonylmethyl-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one tartrate salt

3-amino-1-benzyloxycarbonylmethyl-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one

Refernces