Nigranoic acid

Base Information

• Chemical Name: Nigranoic acid
• CAS No.: 39111-07-4
• Molecular Formula: C30H46O4
• Molecular Weight: 470.6838
• DSSTox Substance ID: DTXSID301319075
• Wikidata: Q27135245
• Metabolomics Workbench ID: 64692
• ChEMBL ID: CHEMBL480082
• Mol file: 39111-07-4.mol

Synonyms:3,4-secocycloarta-4(28),24(Z)-diene-3,26-dioic acid;nigranoic acid

Chemical Property of Nigranoic acid

Chemical Property:

• Vapor Pressure: 4.29E-16mmHg at 25°C
• Melting Point: 128-130 °C
• Boiling Point: 603°Cat760mmHg
• PKA: 4.78±0.10(Predicted)
• Flash Point: 332.5°C
• PSA: 74.60000
• Density: 1.1g/cm³
• LogP: 7.49360
• XLogP3: 8.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 470.33960994
• Heavy Atom Count: 34
• Complexity: 904

Purity/Quality:

99% ^*data from raw suppliers

Nigranoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
• Isomeric SMILES: C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C

Technology Process of Nigranoic acid

There total 1 articles about Nigranoic 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: 88.0%

dimethyl 3,4-secocycloarta-4(28),24-(Z)-diene-3,27-dioate (39111-08-5) → nigranoic acid (39111-07-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 6h;

DOI:10.1016/j.bioorg.2021.104728

upstream raw materials:

dimethyl 3,4-secocycloarta-4⁽²⁸⁾,24-(Z)-diene-3,27-dioate