CID 6505360

Base Information

• Chemical Name: CID 6505360
• CAS No.: 161774-09-0
• Molecular Formula: C₁₆H₁₈N₂O₂
• Molecular Weight: 270.331
• Wikipedia: CI-1017
• Mol file: 161774-09-0.mol

Synonyms:1-azabicyclo(2.2.1)heptan-3-one, O-(3-(3-methoxyphenyl)-2-propynyl)oxime ethanedioate;CI-1017;PD 142505-0028;PD 142505-0028, ((+-)-Z)-isomer;PD 142505-0028, ((1R)-Z)-isomer;PD 142505-0028, ((1S)-Z)-isomer;PD-142505-0028

Chemical Property of CID 6505360

Chemical Property:

• Vapor Pressure: 3.98E-07mmHg at 25°C
• Boiling Point: 415.9°Cat760mmHg
• Flash Point: 205.3°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 360.13213636
• Heavy Atom Count: 26
• Complexity: 506

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C#CCON=C2CN3CCC2C3.C(=O)(C(=O)O)O
• Isomeric SMILES: COC1=CC=CC(=C1)C#CCO/N=C\2/CN3CCC2C3.C(=O)(C(=O)O)O

Technology Process of CID 6505360

There total 9 articles about CID 6505360 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:

3-methoxy-1-iodobenzene (766-85-8) → E-(+/-)-1-azabicyclo[2.2.1]heptan-3-one, O-[3-(3'-methoxyphenyl)-2-propynyl]oxime (161774-09-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 80 percent / CuI, Et₃N, PdP(Ph₃)4 / tetrahydrofuran / 16 h / Ambient temperature

2: 72 percent / diethyl azodicarboxylate, Ph₃P / tetrahydrofuran / 24 h / Ambient temperature

3: 99 percent / H₂NNHCH₃ / CH₂Cl₂ / 3 h / Ambient temperature

4: methanol / 18 h / Ambient temperature

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine; triphenylphosphine; methylhydrazine; diethylazodicarboxylate; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1021/jm960683m

Reference yield:

3-methoxy-1-iodobenzene (766-85-8) → PD 142505 (161774-09-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 80 percent / CuI, Et₃N, PdP(Ph₃)4 / tetrahydrofuran / 16 h / Ambient temperature

2: 72 percent / diethyl azodicarboxylate, Ph₃P / tetrahydrofuran / 24 h / Ambient temperature

3: 99 percent / H₂NNHCH₃ / CH₂Cl₂ / 3 h / Ambient temperature

4: methanol / 18 h / Ambient temperature

With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine; triphenylphosphine; methylhydrazine; diethylazodicarboxylate; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1021/jm960683m

Reference yield:

3-(3-methoxyphenyl)prop-2-yn-1-ol (27913-19-5) → E-(+/-)-1-azabicyclo[2.2.1]heptan-3-one, O-[3-(3'-methoxyphenyl)-2-propynyl]oxime (161774-09-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 72 percent / diethyl azodicarboxylate, Ph₃P / tetrahydrofuran / 24 h / Ambient temperature

2: 99 percent / H₂NNHCH₃ / CH₂Cl₂ / 3 h / Ambient temperature

3: methanol / 18 h / Ambient temperature

With triphenylphosphine; methylhydrazine; diethylazodicarboxylate; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1021/jm960683m

upstream raw materials:

(-)-(1R,4S)-1-azabicyclo[2.2.1]heptan-3-one

O-(3-(3-methoxyphenyl)-2-propynyl)hydroxylamine

3-methoxy-1-iodobenzene

3-(3-methoxyphenyl)prop-2-yn-1-ol