4-(Azepan-1-yl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(Azepan-1-yl)-4-oxobutanoic acid
• CAS No.: 154740-93-9
• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80405312
• Mol file: 154740-93-9.mol

Synonyms:154740-93-9;4-(azepan-1-yl)-4-oxobutanoic acid;4-(1-AZEPANYL)-4-OXOBUTANOIC ACID;4-Azepan-1-yl-4-oxobutanoic acid;MFCD00594274;F1704-0029;SCHEMBL8788483;DTXSID80405312;4-(azepan-1-yl)-4-oxobutanoicacid;AKOS000128757;VS-04244;CS-0313693;VU0494445-1

Chemical Property of 4-(Azepan-1-yl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 1.52E-07mmHg at 25°C
• Boiling Point: 400.8°C at 760 mmHg
• PKA: 5.02±0.17(Predicted)
• Flash Point: 196.2°C
• PSA: 57.61000
• Density: 1.144g/cm³
• LogP: 1.19170
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.12084340
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

98%min ^*data from raw suppliers

4-(1-Azepanyl)-4-oxobutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C(=O)CCC(=O)O

Technology Process of 4-(Azepan-1-yl)-4-oxobutanoic acid

There total 3 articles about 4-(Azepan-1-yl)-4-oxobutanoic acid 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%

succinic acid monomethyl ester azepane amide (485836-34-8) → succinic acid monoazepane amide (154740-93-9)

Guidance literature:

With lithium hydroxide; In methanol; at 20 ℃;

DOI:10.1021/jm0500020

Reference yield: 95.0%

hexamethylene imine (111-49-9) + glutaric anhydride, (108-55-4) → succinic acid monoazepane amide (154740-93-9)

Guidance literature:

In dichloromethane; for 5h; Heating;

DOI:10.1016/S0968-0896(00)00297-2

Reference yield:

hexamethylene imine (111-49-9) → succinic acid monoazepane amide (154740-93-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: pivaloyl chloride; triethylamine / CH₂Cl₂ / 1 h / 0 °C

1.2: 78 percent / triethylamine / CH₂Cl₂ / 20 °C

2.1: 100 percent / aq. LiOH / methanol / 20 °C

With lithium hydroxide; pivaloyl chloride; triethylamine; In methanol; dichloromethane;

DOI:10.1021/jm0500020

upstream raw materials:

hexamethylene imine

glutaric anhydride,

succinic acid monomethyl ester azepane amide

Refernces

• 1、 Jarho, Elina M.,Wallén, Erik A. A.,Christiaans, Johannes A. M.,Forsberg, Markus M.,Ven?l?inen, Jarkko I.,M?nnist?, Pekka T.,Gynther, Jukka,Poso, Antti. "Dicarboxylic acid azacycle L-prolyl-pyrrolidine amides as prolyl oligopeptidase inhibitors and three-dimensional quantitative structure-activity relationship of the enzyme-inhibitor interactions". . p. 4772 - 4782. Retrieved 2007/10/03.