7-Oxo-7-(phenylamino)heptanoic acid

Base Information

• Chemical Name: 7-Oxo-7-(phenylamino)heptanoic acid
• CAS No.: 160777-08-2
• Molecular Formula: C13H17NO3
• Molecular Weight: 235.283
• DSSTox Substance ID: DTXSID40429493
• Nikkaji Number: J2.413.976J
• Wikidata: Q82242525
• Mol file: 160777-08-2.mol

Synonyms:7-OXO-7-(PHENYLAMINO)HEPTANOIC ACID;160777-08-2;7-anilino-7-oxoheptanoic acid;Heptanoic acid, 7-oxo-7-(phenylamino)-;SCHEMBL1064861;DTXSID40429493;7-(Phenylamino)-7-oxoheptanoic acid;AKOS027447312;6-(PHENYLCARBAMOYL)HEXANOIC ACID;FT-0673387;EN300-6490312

Chemical Property of 7-Oxo-7-(phenylamino)heptanoic acid

Chemical Property:

• Boiling Point: 482.0±28.0 °C(Predicted)
• PKA: 4.77±0.10(Predicted)
• PSA: 69.89000
• Density: 1.178±0.06 g/cm3(Predicted)
• LogP: 3.30970
• Solubility.: Ethyl Acetate, Methanol
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 235.12084340
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

7-Oxo-7-(phenylamino)heptanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)CCCCCC(=O)O
• Uses: Precursor in the preparation of histone deacetylating agents

Technology Process of 7-Oxo-7-(phenylamino)heptanoic acid

There total 11 articles about 7-Oxo-7-(phenylamino)heptanoic 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: 90.0%

heptanedioic acid (111-16-0) + aniline (62-53-3) → 7-oxo-7-(phenylamino)heptanoic acid (160777-08-2)

Guidance literature:

at 185 ℃; for 7h;

Reference yield: 65.0%

6-phenylcarbamoyl-hexanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester → 7-oxo-7-(phenylamino)heptanoic acid (160777-08-2)

Guidance literature:

With hydrazine; In methanol; dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1021/ja0341440

Reference yield: 48.0%

aniline (62-53-3) + pimelic acid anhydride (10521-07-0) → 7-oxo-7-(phenylamino)heptanoic acid (160777-08-2)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 0.5h;

upstream raw materials:

aniline

heptanedioic acid

6-phenylcarbamoyl hexanoic acid methyl ester

Methylpimeloyl chloride

Downstream raw materials:

C₁₈H₂₇N₃O₄

heptanedioic acid phenylamide (2-tritylsulfanyl-ethyl)-amide

N,N'-Diphenylpimelamide

heptanedioic acid methoxymethylamide phenylamide

Refernces

• 1、 -. "Dendritic polypeptide-based nanocarriers for the delivery of therapeutic agents". Page/Page column 15; 16. . Retrieved 2018/04/25.
• 2、 Suzuki, Takayoshi,Nagano, Yuki,Kouketsu, Akiyasu,Matsuura, Azusa,Maruyama, Sakiko,Kurotaki, Mineko,Nakagawa, Hidehiko,Miyata, Naoki. "Novel inhibitors of human histone deacetylases: Design, synthesis, enzyme inhibition, and cancer cell growth inhibition of SAHA-based non-hydroxamates". . p. 1019 - 1032. Retrieved 2007/10/03.