Agropine

Base Information

• Chemical Name: Agropine
• CAS No.: 70699-77-3
• Molecular Formula: C11H20 N2 O7
• Molecular Weight: 292.289
• DSSTox Substance ID: DTXSID70990949
• Nikkaji Number: J391.800I
• Wikidata: Q82980602
• Mol file: 70699-77-3.mol

Synonyms:(1'-deoxy-D-mannitol-1'-yl)-L-glutamine,1',2'-lactone;1H-Pyrrolo(2,1-c)(1,4)oxazine-1,6(7H)-dione, tetrahydro-3-(1,2,3,4-tetrahydroxybutyl)-;agropine

Chemical Property of Agropine

Chemical Property:

• Vapor Pressure: 1.08E-26mmHg at 25°C
• Boiling Point: 760.4°C at 760 mmHg
• Flash Point: 413.7°C
• PSA: 162.34000
• Density: 1.43g/cm³
• LogP: -2.76040
• XLogP3: -3.7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 292.12705098
• Heavy Atom Count: 20
• Complexity: 352

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(OC(=O)C(N1)CCC(=O)N)C(C(C(CO)O)O)O
• Isomeric SMILES: C1[C@@H](OC(=O)[C@@H](N1)CCC(=O)N)[C@H]([C@@H]([C@@H](CO)O)O)O

Technology Process of Agropine

There total 3 articles about Agropine 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:

D-Mannose (530-26-7) → agropine (70699-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) sodium hydrogencarbonate, sodium cyanoborohydride; 2.) Dowex 50 / 1.) water, 30 deg C, 17 h

With Dowex 50; sodium cyanoborohydride; sodium hydrogencarbonate;

DOI:10.1016/S0008-6215(00)82224-7

Reference yield:

L-glutamine (56-85-9,26700-71-0) → agropine (70699-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) sodium hydrogencarbonate, sodium cyanoborohydride; 2.) Dowex 50 / 1.) water, 30 deg C, 17 h

With Dowex 50; sodium cyanoborohydride; sodium hydrogencarbonate;

DOI:10.1016/S0008-6215(00)82224-7

Reference yield:

(2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (87084-52-4) → agropine (70699-77-3)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1016/S0008-6215(00)82224-7

upstream raw materials:

(2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

D-Mannose

L-glutamine

Downstream raw materials:

(2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid

N²-(1'-deoxyhexitol-1'-yl)-5-oxoproline

Refernces