Coniine

Base Information

• Chemical Name: Coniine
• CAS No.: 3238-60-6
• Deprecated CAS: 10388-95-1
• Molecular Formula: C8H17 N
• Molecular Weight: 127.23
• Hs Code.: 2933399090
• European Community (EC) Number: 221-801-3,207-282-6
• UNII: 04R53ZF48T
• DSSTox Substance ID: DTXSID3046821
• Nikkaji Number: J1.077.264H
• Wikipedia: Coniine
• Wikidata: Q27247670
• NCI Thesaurus Code: C87476
• ChEMBL ID: CHEMBL21867
• Mol file: 3238-60-6.mol

Synonyms:cicutine;conicine;coniine;coniine hydrobromide, (S)-isomer;coniine hydrochloride, (+-)-isomer;coniine hydrochloride, (S)-isomer;coniine, (+-)-isomer;coniine, (S)-isomer;koniin

Chemical Property of Coniine

Chemical Property:

• Vapor Pressure: 1.8mmHg at 25°C
• Melting Point: -2℃
• Refractive Index: 1.429
• Boiling Point: 166.2°Cat760mmHg
• PKA: pK1:11.24(+1) (25°C,μ=0.5)
• Flash Point: 48.4°C
• PSA: 12.03000
• Density: 0.85
• LogP: 2.25740
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 127.136099547
• Heavy Atom Count: 9
• Complexity: 71

Purity/Quality:

98% ^*data from raw suppliers

2-Propylpiperidine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-40
• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical SMILES: CCCC1CCCCN1
• Uses: Coniine is present in all parts of the plantpoison hemlock (Conium maculatum). It isthe first alkaloid to be synthesized and structure determined. Because of its high toxicity,its clinical application is very limited.

Technology Process of Coniine

There total 73 articles about Coniine 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: 100.0%

1-(1-benzylpiperidin-2-yl)prop-1-yne (125039-02-3) → rac-coniine (3238-60-6)

Guidance literature:

With hydrogen; palladium dihydroxide; In methanol; for 7h; under 760 Torr;

Reference yield: 95.0%

2‐allylpiperidine (89656-44-0,133294-33-4,133371-96-7) → rac-coniine (3238-60-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; standard pressure;

Reference yield: 90.0%

1-Benzyl-6-propyl-1,2,3,6-tetrahydro-pyridine (130823-52-8) → rac-coniine (3238-60-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 2h; Ambient temperature;

upstream raw materials:

piperidine

propene

6-propyl-2,3,4,5-tetrahydropyridine

2-propylpyridine

Downstream raw materials:

R(-)-coniine

coniine

N-acetyl-(±)-coniine

1-(4-methoxy-phenyl)-3-(2-propyl-piperidino)-propan-1-one

Refernces

• 1、 Graton, Jér?me,Jacquemin, Denis,Renault, Jacques,Tran, Hoang-Van,Uriac, Philippe,Vu, Huy-Dinh. "Synthesis of heterocyclic enamine-zinc complexes as precursors of stereocontrolled substitution of nitrogen α-position". . . Retrieved 2020.
• 2、 -. "AMMONIUM SALT, ELECTROLYTE FOR LITHIUM SECONDARY BATTERY, AND LITHIUM SECONDARY BATTERY USING THEM". Paragraph 0075. . Retrieved 2017/12/01.
• 3、 Chacko, Shibin,Ramapanicker, Ramesh. "Proline catalyzed, one-pot three component Mannich reaction and sequential cyclization toward the synthesis of 2-substituted piperidine and pyrrolidine alkaloids". supporting information. p. 2023 - 2026. Retrieved 2015/03/18.