N,N'-Di-Boc-guanidine

Base Information

• Chemical Name: N,N'-Di-Boc-guanidine
• CAS No.: 154476-57-0
• Molecular Formula: C₁₁H₂₁N₃O₄
• Molecular Weight: 259.305
• European Community (EC) Number: 628-574-3
• Mol file: 154476-57-0.mol

Synonyms:N,N'-Di-Boc-guanidine;154476-57-0;1,3-Bis(tert-butoxycarbonyl)guanidine;di-Boc-guanidine;BBL103181;STL556991;AKOS016010434;CS-W014073;DS-4540;1,3-Bis(tert-butoxycarbonyl)guanidine, 98%;J-009106;tert-butyl [N-(tert-butoxycarbonyl)carbamimidoyl]carbamate (non-preferred name)

Chemical Property of N,N'-Di-Boc-guanidine

Chemical Property:

• Melting Point: 141-144 °C(lit.)
• Refractive Index: 1.485
• PKA: 8.24±0.46(Predicted)
• PSA: 100.51000
• Density: 1.13g/cm³
• LogP: 2.85210
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 259.15320616
• Heavy Atom Count: 18
• Complexity: 350

Purity/Quality:

97% ^*data from raw suppliers

N,N''-Di-Boc-guanidine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N
• Isomeric SMILES: CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/N
• Uses: 1,3-Bis(tert-butoxycarbonyl)guanidine may be used to produce a guanidinyl derivative during the multi-step synthesis of (-)-crispine E. It may also be used as a reagent during the preparation of 1,6-diphenylnaphthalenes.

Technology Process of N,N'-Di-Boc-guanidine

There total 11 articles about N,N'-Di-Boc-guanidine 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: 99.0%

1,3-bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudourea (107819-90-9) → tert-butyl (NE)-N-[amino-(tert-butoxycarbonylamino)methylene]carbamate (332882-82-3,154476-57-0)

Guidance literature:

With ammonia; triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

DOI:10.1021/jo0265535

Reference yield: 95.0%

N,N'-bis-Boc-S-methyl-isothiourea (322474-21-5) → tert-butyl N-[amino(tert-butoxycarbonylamino)methylene]carbamate (332882-82-3,154476-57-0)

Guidance literature:

With ammonia; In methanol; at 20 ℃; for 18h;

DOI:10.1055/s-0032-1316789 DOI:10.1055/s-0032-1316789

Reference yield: 91.0%

di-tert-butyl dicarbonate (24424-99-5) + guanidine hydrochloride (50-01-1) → 1,3-bis(t-butoxycarbonyl)guanidine (332882-82-3,154476-57-0)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; water; at 0 - 20 ℃; for 16h;

upstream raw materials:

1,3-bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudourea

tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanethioyl)carbamate

di-tert-butyl dicarbonate

S-Methylisothiourea sulfate

Downstream raw materials:

[amino-(3-benzylureido)-methylene]carbamic acid tert-butyl ester

(2S,2'R,5'RS)-3-(5'-{4''-[N¹''',N²'''-Bis(tert-butoxycarbonyl)guanidino]butyl}tetrahydrofuran-2'-carbamoyl)-2-benzyloxycarbonylamino methyl propionate

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