3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium

Base Information

• Chemical Name: 3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium
• CAS No.: 99724-19-3
• Molecular Formula: C9H18N2O2
• Molecular Weight: 186.254
• Hs Code.: 29339900
• DSSTox Substance ID: DTXSID90912522
• Wikidata: Q72448428
• Mol file: 99724-19-3.mol

Synonyms:DTXSID90912522;3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium

Chemical Property of 3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium

Chemical Property:

• Vapor Pressure: 0.00264mmHg at 25°C
• Melting Point: 67 °C
• Boiling Point: 286.4 °C at 760 mmHg
• PKA: 12.37±0.20(Predicted)
• Flash Point: 127 °C
• PSA: 50.36000
• Density: 1.04 g/cm³
• LogP: 1.59270
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Solubility.: Soluble in Methanol(almost transparency).
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 187.144652853
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

DL-3-(BOC-Amino)pyrrolidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1CC[NH2+]C1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]C1
• Uses: (+/-)-3-(Boc-amino)pyrrolidine is the homochiral starting materials utilised in the synthesis of all of the chiral compounds. Reactant in the peptide activated G-protein coupled receptors test.

Technology Process of 3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium

There total 3 articles about 3-{[tert-Butoxy(hydroxy)methylidene]amino}pyrrolidin-1-ium 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%

N-benzyl-3-(R)-((1,1-dimethylethoxycarbonyl)amino)pyrrolidine (99735-30-5) → 3-(tert-butoxycarbonylamino)pyrrolidine (99724-19-3,140629-77-2)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In tetrahydrofuran; methanol; for 12h;

Reference yield: 81.7%

di-tert-butyl dicarbonate (24424-99-5) + (3S)-3-aminopyrrolidine (79286-79-6,99445-24-6,116183-82-5,128345-57-3) → 3-(tert-butoxycarbonylamino)pyrrolidine (99724-19-3,140629-77-2) + (3S)-3-amino-1-(tert-butoxycarbonyl)-pyrrolidine (147081-44-5)

Guidance literature:

With potassium hydroxide; In methanol; at 15 - 20 ℃; for 1h; pH=11.8 - 12.2;

Reference yield:

→ 3-(tert-butoxycarbonylamino)pyrrolidine (99724-19-3,140629-77-2)

Guidance literature:

upstream raw materials:

di-tert-butyl dicarbonate

(3S)-3-aminopyrrolidine

N-benzyl-3-(R)-((1,1-dimethylethoxycarbonyl)amino)pyrrolidine

Downstream raw materials:

N-[1-(3-Amino-4-nitrophenyl)pyrrolidin-3-yl] (tert-butoxy)carboxamide

[1-(2,2-diphenylethyl)pyrrolidin-3-yl]carbamic acid tert-butyl ester

C₄₁H₃₉FN₄O₆

rac-tert-butyl [1-({3-[(2,4-difluorophenyl)amino]-6-oxo-7-phenyl-6,7-dihydrothieno[2,3-b]pyridin-2-yl}carbonyl)pyrrolidin-3-yl]carbamate

Refernces

• 1、 -. "ALKYLCARBAMOYL NAPHTHALENYLOXY- OCTENOYLHYDROXYAMIDE DERIVATIVES HAVING INHIBITORY ACTIVITY AGAINST HISTONE DEACETYLASE AND PREPARATION THEREOF". Page/Page column 23. . Retrieved 2010/11/27.
• 2、 -. "2-aminopyridine derivatives and combinatorial libraries thereof". . . Retrieved 2008/06/13.