Roburic acid

Base Information

• Chemical Name: Roburic acid
• CAS No.: 6812-81-3
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71
• Hs Code.: 29163990
• ChEMBL ID: CHEMBL3289101
• DSSTox Substance ID: DTXSID101318071
• Metabolomics Workbench ID: 130994
• Nikkaji Number: J16.336H
• Wikidata: Q105242904
• Mol file: 6812-81-3.mol

Synonyms:roburic acid

Chemical Property of Roburic acid

Chemical Property:

• Vapor Pressure: 1.4E-12mmHg at 25°C
• Refractive Index: 1.531
• Boiling Point: 528.5 °C at 760 mmHg
• PKA: 4.73±0.10(Predicted)
• Flash Point: 424.8 °C
• PSA: 37.30000
• Density: 1.02 g/cm³
• LogP: 8.28480
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 9.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 440.365430770
• Heavy Atom Count: 32
• Complexity: 825

Purity/Quality:

99%, ^*data from raw suppliers

Roburic Acid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C
• Isomeric SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C
• Uses: Roburic Acid is a natural triterpene used in the treatment of anti-inflammatory preparations. Works through the inhibition of prostaglandin E2 Synthase-1.

Technology Process of Roburic acid

There total 3 articles about Roburic 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:

Roburinsaeurenitril (40286-36-0) → roburic acid (6812-81-3)

Guidance literature:

With potassium hydroxide; In ethanol;

Reference yield:

→ roburic acid (6812-81-3)

Guidance literature:

α-Amyrin (I), 1.) Pb(OAc)4, 2.) AgNO3/NaOH, 3.) aq. H2SO4;

Reference yield:

→ Roburic acid (6812-81-3)

Guidance literature:

(II), Ethanol, KOH;

upstream raw materials:

Roburinsaeurenitril

Downstream raw materials:

Roburinsaeure-methylester