CID 4486820

Base Information

• Chemical Name: CID 4486820
• CAS No.: 131580-36-4
• Molecular Formula: C7H13 N O3
• Molecular Weight: 159.185
• Nikkaji Number: J2.366.367H
• Wikidata: Q105337681
• Mol file: 131580-36-4.mol

Synonyms:SCHEMBL2435210

Chemical Property of CID 4486820

Chemical Property:

• Vapor Pressure: 0.000143mmHg at 25°C
• Boiling Point: 296.9°Cat760mmHg
• Flash Point: 153.1°C
• PSA: 72.72000
• Density: 1.52g/cm³
• LogP: -1.11870
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 159.08954328
• Heavy Atom Count: 11
• Complexity: 175

Purity/Quality:

99% ^*data from raw suppliers

Calystegine A3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2(C(C(CC1N2)O)O)O
• Uses: (+)-Calystegine A3 is a natural product found in number of plant species such as in sprouts and tubers of potatoes. (+)-Calystegine A3 is used in the treatment of type 2 diabetes. Calystegine levels in potato cultivars subjected to wounding, light and heat treatments.

Technology Process of CID 4486820

There total 10 articles about CID 4486820 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: 84.0%

(2S,3R,5R)-5-[(benzyl)(benzyloxycarbonyl)amino]-2,3-bis(benzyloxy)cycloheptanone (1184705-70-1) → (1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol (131580-36-4)

Guidance literature:

(2S,3R,5R)-5-[(benzyl)(benzyloxycarbonyl)amino]-2,3-bis(benzyloxy)cycloheptanone; With 20 % Pd(OH)2/C; hydrogen; In 1,4-dioxane; water; at 20 ℃; for 15h; under 760.051 Torr;

With hydrogenchloride; In 1,4-dioxane; water; at 20 ℃; for 32h; under 760.051 Torr; Hydrogen atmosphere;

DOI:10.1002/ejoc.200900310

Reference yield: 47.0%

(1R,2S,3R,5R)-3-O-benzyloxy-2-O-p-methoxybenzyloxy-8-azabicyclo[3.2.1]octane-1-ol (1352406-30-4) → (1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol (131580-36-4)

Guidance literature:

With ammonia; sodium; In tetrahydrofuran; at -78 ℃; for 1h;

DOI:10.1016/j.carres.2011.10.025

Reference yield:

(3R,4R)-4-O-benzyloxy-6-hydroxy-3-O-p-methoxybenzyloxynona-1,8-diene → (1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol (131580-36-4)

Guidance literature:

Multi-step reaction with 10 steps

1.1: pyridine; dmap / 16 h / 20 °C

2.1: Hoveyda-Grubbs catalyst second generation / dichloromethane / 0.38 h / 80 °C / Microwave irradiation

3.1: borane-THF / tetrahydrofuran / 2 h / 0 °C

3.2: 2 h / 0 - 20 °C

4.1: 2,4,6-trimethyl-pyridine / dichloromethane / 1.5 h / 20 °C

5.1: methanol; sodium methylate / Inert atmosphere

6.1: di-isopropyl azodicarboxylate; diphenyl phosphoryl azide; triphenylphosphine / tetrahydrofuran / 0 - 20 °C

7.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h

8.1: Dess-Martin periodane / dichloromethane / 1 h / 20 °C

9.1: triphenylphosphine / tetrahydrofuran; water / 2 h / 40 °C

10.1: ammonia; sodium / tetrahydrofuran / 1 h / -78 °C

With pyridine; 2,4,6-trimethyl-pyridine; methanol; dmap; Hoveyda-Grubbs catalyst second generation; borane-THF; di-isopropyl azodicarboxylate; diphenyl phosphoryl azide; tetrabutyl ammonium fluoride; ammonia; sodium methylate; sodium; Dess-Martin periodane; triphenylphosphine; In tetrahydrofuran; dichloromethane; water; 5.1: Zemplen deacylation / 6.1: Mitsunobu type reaction / 9.1: Staudinger reaction / 10.1: Birch reduction;

DOI:10.1016/j.carres.2011.10.025

upstream raw materials:

(2S,3R,5R)-5-[(benzyl)(benzyloxycarbonyl)amino]-2,3-bis(benzyloxy)cycloheptanone

(1R,2S,3R,5R)-5-azido-3-O-benzyloxy-2-O-p-methoxybenzyloxy-1-O-triisopropylsilyloxycycloheptane

(1R,2R,3R,5R)-5-azido-3-O-benzyloxy-2-O-p-methoxybenzyloxycycloheptan-1-ol

(2S,3R,5R)-5-azido-3-O-benzyloxy-2-O-p-methoxybenzyloxycycloheptanone

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