Boc-ThionoAla-1-(6-nitro)benzotriazolide

Base Information

• Chemical Name: Boc-ThionoAla-1-(6-nitro)benzotriazolide
• CAS No.: 184951-86-8
• Molecular Formula: C14H17 N5 O4 S
• Molecular Weight: 351.38
• DSSTox Substance ID: DTXSID80426522
• Nikkaji Number: J806.053C
• Wikidata: Q72493498
• Mol file: 184951-86-8.mol

Synonyms:Boc-ThionoAla-1-(6-nitro)benzotriazolide;184951-86-8;tert-butyl N-[(2S)-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepropan-2-yl]carbamate;DTXSID80426522;A18355;1-[(S)-2-(tert-Butoxycarbonylamino)propanethioyl]-6-nitro-1H-benzotriazole;(S)-tert-butyl 1-(6-nitro-1H-benzo[d][1,2,3]triazol-1-yl)-1-thioxopropan-2-ylcarbamate;Carbamic acid,[(1S)-1-methyl-2-(6-nitro-1H-benzotriazol-1-yl)-2-thioxoethyl]-,1,1-dimethylethyl ester(9ci)

Chemical Property of Boc-ThionoAla-1-(6-nitro)benzotriazolide

Chemical Property:

• PSA: 146.95000
• Density: 1.43
• LogP: 3.34230
• Storage Temp.: -15°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 351.10012521
• Heavy Atom Count: 24
• Complexity: 518

Purity/Quality:

97% ^*data from raw suppliers

Boc-Thionoala-1-(6-nitro)benzotriazolide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=S)N1C2=C(C=CC(=C2)[N+](=O)[O-])N=N1)NC(=O)OC(C)(C)C
• Isomeric SMILES: C[C@@H](C(=S)N1C2=C(C=CC(=C2)[N+](=O)[O-])N=N1)NC(=O)OC(C)(C)C

Technology Process of Boc-ThionoAla-1-(6-nitro)benzotriazolide

There total 4 articles about Boc-ThionoAla-1-(6-nitro)benzotriazolide 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: 90.0%

(S)-tert-butyl (1-((2-amino-5-nitrophenyl)amino)-1-thioxopropan-2-yl)carbamate (184951-79-9) → (S)-tert-butyl (1-(6-nitro-1H-benzo[d][1,2,3]triazol-1-yl)-1-thioxopropan-2-yl)carbamate (184951-86-8)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 4 ℃; for 0.5h;

DOI:10.1016/j.bmc.2018.03.034

Reference yield:

L-N-Boc-Ala (15761-38-3) → (S)-tert-butyl (1-(6-nitro-1H-benzo[d][1,2,3]triazol-1-yl)-1-thioxopropan-2-yl)carbamate (184951-86-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) N-methylmorpholine, isobutyl chloroformate / 1) THF, -20 deg C, 10 min; 2) THF, -15 deg C, 2 h, rt, overnight

2: 88 percent / P₄S₁₀, Na₂CO₃ / tetrahydrofuran / 1) 0 deg C, 30 min, 2.) rt, 2.5 h

3: 79 percent / NaNO₂ / acetic acid; H₂O / 0.5 h / 0 °C

With 4-methyl-morpholine; tetraphosphorus decasulfide; sodium carbonate; sodium nitrite; isobutyl chloroformate; In tetrahydrofuran; water; acetic acid;

DOI:10.1021/jo961245q

Reference yield:

4-Nitrophenylene-1,2-diamine (99-56-9) → (S)-tert-butyl (1-(6-nitro-1H-benzo[d][1,2,3]triazol-1-yl)-1-thioxopropan-2-yl)carbamate (184951-86-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) N-methylmorpholine, isobutyl chloroformate / 1) THF, -20 deg C, 10 min; 2) THF, -15 deg C, 2 h, rt, overnight

2: 88 percent / P₄S₁₀, Na₂CO₃ / tetrahydrofuran / 1) 0 deg C, 30 min, 2.) rt, 2.5 h

3: 79 percent / NaNO₂ / acetic acid; H₂O / 0.5 h / 0 °C

With 4-methyl-morpholine; tetraphosphorus decasulfide; sodium carbonate; sodium nitrite; isobutyl chloroformate; In tetrahydrofuran; water; acetic acid;

DOI:10.1021/jo961245q

upstream raw materials:

(S)-tert-butyl (1-((2-amino-5-nitrophenyl)amino)-1-thioxopropan-2-yl)carbamate

L-N-Boc-Ala

4-Nitrophenylene-1,2-diamine

(S)-tert-butyl (1-((2-amino-5-nitrophenyl)amino)-1-oxopropan-2-yl)carbamate

Downstream raw materials:

(S)-2-[(S)-2-((S)-2-tert-Butoxycarbonylamino-thiopropionylamino)-propionylamino]-3-phenyl-propionic acid methyl ester

(S)-2-[(S)-2-((S)-2-tert-Butoxycarbonylamino-thiopropionylamino)-3-(4-methoxy-phenyl)-propionylamino]-propionic acid methyl ester

C₃₁H₃₇N₅O₈S

Post a RFQ

Cas No.:

Product Name:

Quantity:

Please select Metric Ton KG G Pound L ML

Email:

Company name:

Valid Period:

Detailed Requirements:

• Sample
• MOQ
• GMP
• FDA
• Price
  FOB CIF CFR EXW
• Urgent purchase

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

Remove

Submit

1

What can I do for you?
Get Best Price

Get Best Price for 184951-86-8 BOC-THIONOALA-1-(6-NITRO)BENZOTRIAZOLIDE

Send

Send

Metric Ton KG G Pound L ML

Send

Send