CID 7059534

Base Information

• Chemical Name: CID 7059534
• CAS No.: 64603-90-3
• Molecular Formula: C₆H₉NO₂
• Molecular Weight: 127.143
• Hs Code.: 2933399090
• Mol file: 64603-90-3.mol

Synonyms:

Chemical Property of CID 7059534

Chemical Property:

• Vapor Pressure: 0.000983mmHg at 25°C
• Melting Point: 220 °C
• Boiling Point: 280.8°C at 760 mmHg
• PKA: pK1:9.07 (25°C)
• Flash Point: 123.6°C
• PSA: 49.33000
• Density: 1.199±0.06 g/cm3(Predicted)
• LogP: 1.12150
• Storage Temp.: Store at RT
• Solubility.: H2O: refrigerate if not used immediately.soluble
• Water Solubility.: Soluble in water
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.063328530
• Heavy Atom Count: 9
• Complexity: 146

Purity/Quality:

98%min ^*data from raw suppliers

Isoguvacine hydrochloride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C[NH2+]CC=C1C(=O)[O-]
• Description: This base is isolated, together with Guvacine (q.v.) from the nuts of Areca catechu. It is optically inactive and yields crystalline salts: the hydrochloride, m.p. 231°C; aurich1oride, m.p. 198- 200°C and the p1atinich1oride, m.p. 235°C. The alkaloid is faintly acid to litmus and on methylation gives the N-methyl derivative which, on more vigorous methylation yields the dimethyl compound giving a crystalline platinichloride, m.p. 252°C. The above melting points suggest that the base may be mainly Arecaidine (q.v.) but on distillation with Zn dust, it yields products with the characteristic pyrrole reaction.
• Uses: A GABAA receptor agonist. Anticonvulsant; antiepileptic.

Technology Process of CID 7059534

There total 4 articles about CID 7059534 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:

ethyl 1,2,3,6-tetrahydropyridine-4-formate (40240-23-1) → isoguvacine (64603-90-3)

Guidance literature:

ethyl 1,2,3,6-tetrahydropyridine-4-formate; With water; potassium carbonate; In dichloromethane;

With sodium hydroxide; sodium methylate; In methanol; at 20 ℃; for 48h;

Reference yield:

C6H8F3NO3S (873190-88-6) + carbon dioxide (124-38-9,18923-20-1) → isoguvacine (64603-90-3)

Guidance literature:

With bis(2-phenylpyridinato)(2,2'-bipyridine)iridium(III) hexafluorophosphate; 2-(3,5-bis(trifluoromethyl)phenyl)phosphino-2′,4′,6′-triisopropylbiphenyl; tetrabutylammomium bromide; palladium diacetate; caesium carbonate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 20 ℃; for 2h; under 760.051 Torr; Irradiation;

DOI:10.1021/acs.orglett.9b01340

Reference yield:

→ isoguvacine (64603-90-3)

Guidance literature:

upstream raw materials:

ethyl 1,2,3,6-tetrahydropyridine-4-formate

C₆H₈F₃NO₃S

carbon dioxide

Downstream raw materials:

methyl 1,2,3,6-tetrahydro-4-pyridinecarboxylate

Refernces

• 1、 -. "Novel amides useful for treating pain". Page/Page column 11. . Retrieved 2010/02/10.
• 2、 -. "CARBAMOYL TETRAHYDROPYRIDINE DERIVATIVES". Page 7. . Retrieved 2010/01/31.