Aristololactam

Base Information

• Chemical Name: Aristololactam
• CAS No.: 13395-02-3
• Molecular Formula: C₁₇H₁₁NO₄
• Molecular Weight: 293.279
• Hs Code.: 2933990090
• European Community (EC) Number: 683-187-7
• NSC Number: 87406
• UNII: 3G8CFM4T9A
• DSSTox Substance ID: DTXSID60158430
• Nikkaji Number: J13.455D
• Wikidata: Q72443760
• Metabolomics Workbench ID: 137837
• ChEMBL ID: CHEMBL479127
• Mol file: 13395-02-3.mol

Synonyms:8-methoxy -6-nitrophenanthro(3,4-d)-1,3-dioxolo-5-carboxylic acid;aristolactam I

Chemical Property of Aristololactam

Chemical Property:

• Vapor Pressure: 8.75E-09mmHg at 25°C
• Melting Point: 319 °C
• Refractive Index: 1.763
• Boiling Point: 463.9 °C at 760 mmHg
• PKA: 12.36±0.20(Predicted)
• Flash Point: 234.4 °C
• PSA: 60.55000
• Density: 1.49 g/cm³
• LogP: 3.00960
• Storage Temp.: Refrigerator
• Solubility.: Acetone (Slightly), DMSO (Slightly, Heated), Methanol (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 293.06880783
• Heavy Atom Count: 22
• Complexity: 483

Purity/Quality:

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

Aristololactam ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
• Uses: Aristolactam I is a metabolite of Aristolochic acids which are natural nitro-compounds found globally in the plant genus Aristolochia, having carcinogenic effects.

Technology Process of Aristololactam

There total 5 articles about Aristololactam 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:

→ aristololactam I (13395-02-3)

Guidance literature:

With acetic acid; platinum; Hydrogenation;

DOI:10.1007/BF00902543

Reference yield:

aristolochic acid I (313-67-7,61117-05-3) → aristololactam I (13395-02-3)

Guidance literature:

With ammonium hydroxide; iron(II) sulfite; at 22 ℃; for 1h; Yield given;

DOI:10.1002/ardp.19873200314

Reference yield:

→ aristololactam I (13395-02-3)

Guidance literature:

With acetic acid; platinum; Hydrogenation;

DOI:10.1007/BF00902543

upstream raw materials:

aristolochic acid I

acetic acid

Downstream raw materials:

aristololactam Ia

Refernces

• 1、 Krumbiegel,Roth. "Semisynthetic derivatives of aristolchocic acids I and II as reference compounds for metabolites in the rat". . p. 264 - 270. Retrieved 1987.
• 2、 Priestap, Horacio A.,De Los Santos, Carlos,Quirke, J. Martin E.. "Identification of a reduction product of aristolochic acid: Implications for the metabolic activation of carcinogenic aristolochic acid". experimental part. p. 1979 - 1986. Retrieved 2011/03/21.