3-(Methoxycarbonyl)-4-oxopiperidin-1-ium

Base Information

• Chemical Name: 3-(Methoxycarbonyl)-4-oxopiperidin-1-ium
• CAS No.: 56026-52-9
• Molecular Formula: C7H11NO3^.HCl
• Molecular Weight: 193.63
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID70971410
• Wikidata: Q72494298
• Mol file: 56026-52-9.mol

Synonyms:DTXSID70971410;AKOS015897880;3-(Methoxycarbonyl)-4-oxopiperidin-1-ium

Chemical Property of 3-(Methoxycarbonyl)-4-oxopiperidin-1-ium

Chemical Property:

• Melting Point: 177 °C
• Boiling Point: 249.4 °C at 760 mmHg
• Flash Point: 104.6 °C
• PSA: 55.40000
• LogP: 0.46880
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.08171824
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl 4-Oxopiperidine-3-carboxylate Hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1C[NH2+]CCC1=O
• Isomeric SMILES: COC(=O)[C@@H]1C[NH2+]CCC1=O

Technology Process of 3-(Methoxycarbonyl)-4-oxopiperidin-1-ium

There total 1 articles about 3-(Methoxycarbonyl)-4-oxopiperidin-1-ium 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: 98.3%

1-benzyl-4-oxo-piperidine-3-carboxylic acid methyl ester (57611-47-9) → methyl 4-oxonipecotate (108554-34-3,56026-52-9)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In methanol; at 40 - 45 ℃; for 4h; under 1500.15 - 2250.23 Torr; Autoclave;

Reference yield:

methyl 4-oxonipecotate (108554-34-3,56026-52-9) → 4-amino-5-chloronicotinic acid (52834-09-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride; dihydrogen peroxide / water; 1,2-dichloro-ethane / 6 h / 50 - 60 °C

2.1: ammonium hydroxide / methanol / 4 h / 40 - 45 °C

2.2: 2 h / 20 - 35 °C

With hydrogenchloride; ammonium hydroxide; dihydrogen peroxide; In methanol; water; 1,2-dichloro-ethane;

Reference yield:

methyl 4-oxonipecotate (108554-34-3,56026-52-9) → 4-amino-5-chloronicotinic acid (52834-09-0) + 4-hydroxy-5-chloronicotinic acid

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride; dihydrogen peroxide / water; 1,2-dichloro-ethane / 6 h / 50 - 60 °C

2.1: ammonium hydroxide / methanol / 4 h / 40 - 45 °C

2.2: 2 h / 20 - 35 °C

With hydrogenchloride; ammonium hydroxide; dihydrogen peroxide; In methanol; water; 1,2-dichloro-ethane;

upstream raw materials:

1-benzyl-4-oxo-piperidine-3-carboxylic acid methyl ester

Downstream raw materials:

2-methyl-5,6,7,8-tetrahydro-3H-pyrido<4,3-d>pyrimidin-4-one

4-amino-5-chloronicotinic acid

Refernces