CID 6712947

Base Information

• Chemical Name: CID 6712947
• CAS No.: 6870-67-3
• Molecular Formula: C₁₈H₂₅NO₆
• Molecular Weight: 351.4
• European Community (EC) Number: 805-220-8
• NSC Number: 89936
• Wikidata: Q105036226
• Metabolomics Workbench ID: 125869
• ChEMBL ID: CHEMBL1969622
• Mol file: 6870-67-3.mol

Synonyms:jacobine

Chemical Property of CID 6712947

Chemical Property:

• Vapor Pressure: 1.43E-15mmHg at 25°C
• Melting Point: 228°C
• Refractive Index: 1.5100 (estimate)
• Boiling Point: 574.1°C at 760 mmHg
• PKA: 12.89±0.60(Predicted)
• Flash Point: 301°C
• PSA: 88.60000
• Density: 1.33g/cm³
• LogP: 0.34190
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 351.16818752
• Heavy Atom Count: 25
• Complexity: 648

Purity/Quality:

99%, ^*data from raw suppliers

Jacobine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical SMILES: CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
• Isomeric SMILES: C[C@@H]1C[C@]2([C@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
• Description: This alkaloid of the pyrrolizidine group of bases occurs in Senecio cineraria D.C., S. crucifolia and S. Jacobea. It is a laevorotatory base with [α]17D - 46.3° (CHCl 3 ). The alkaloid forms crystalline salts and derivatives, e.g. the hydrochloride, m.p. 220°C; [α]19D - 14.3° (H20); nitrate, m.p. 234°C; methiodide, m.p. 255°C and the picrate, m.p. 180°C which is soluble in H20. The alkaloid contains two active hydrogens and on alkaline hydrolysis yields retronecine and jaconecic acid, ClOH16 0 6, m.p. 182°C; [α]25D + 31.7° containing three O-methyl groups
• Uses: Jacobine is a pyrrolizidine alkaloid which has been shown to be an herbivore insect deterrent and may be used in the protection of vegetation. Extracted from Crassocephalum plant of West Africa.

Technology Process of CID 6712947

There total 2 articles about CID 6712947 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:

→ jacobine (6870-67-3,471-14-7)

Guidance literature:

With sodium hydroxide;

Reference yield:

→ jacobine (6870-67-3,471-14-7)

Guidance literature:

With water; silver(l) oxide;