Chaulmoogric acid

Base Information

• Chemical Name: Chaulmoogric acid
• CAS No.: 29106-32-9
• Molecular Formula: C18H32 O2
• Molecular Weight: 280.451
• Hs Code.: 2916209090
• European Community (EC) Number: 249-440-7
• UNII: 6TD35V6OLU
• DSSTox Substance ID: DTXSID401031181
• Nikkaji Number: J11.152J
• Wikidata: Q27131069
• Metabolomics Workbench ID: 61625
• ChEMBL ID: CHEMBL2204421
• Mol file: 29106-32-9.mol

Synonyms:chaulmoogric acid;chaulmoogric acid sodium salt

Chemical Property of Chaulmoogric acid

Chemical Property:

• Vapor Pressure: 8.29E-08mmHg at 25°C
• Melting Point: 68.5oC
• Refractive Index: 1.5510 (estimate)
• Boiling Point: 408.2°Cat760mmHg
• PKA: 4.78±0.10(Predicted)
• Flash Point: 305°C
• PSA: 37.30000
• Density: 0.948g/cm³
• LogP: 5.71840
• XLogP3: 7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 280.240230259
• Heavy Atom Count: 20
• Complexity: 271

Purity/Quality:

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

ChaulmoogricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C=C1)CCCCCCCCCCCCC(=O)O
• Isomeric SMILES: C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O
• Uses: Chaulmoogric Acid is a component of chaulmoogra oil and used to treat leprosy.

Technology Process of Chaulmoogric acid

There total 6 articles about Chaulmoogric 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: 58.0%

11-bromoundecanoic acid (2834-05-1) + (-)-(R)-3-(2-bromoethyl)cyclopentene (597556-80-4) → (-)-(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid (29106-32-9)

Guidance literature:

(-)-(R)-3-(2-bromoethyl)cyclopentene; With magnesium; ethylene dibromide; In tetrahydrofuran; for 3.5h; Heating;

11-bromoundecanoic acid; With dilithium tetrachlorocuprate; In tetrahydrofuran; at -20 ℃; Further stages.;

DOI:10.1002/ejoc.200200700

Reference yield:

(3aR,6S,6aS)-hexahydro-6-iodo-2H-cyclopentafuran-2-one (2630-45-7,10082-37-8,75658-56-9,78684-68-1,83709-21-1,131432-41-2) → (-)-(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid (29106-32-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 82 percent / acetic acid; water; Zn / tetrahydrofuran / 2 h / 0 °C

2.1: 84 percent / LiAlH₄ / tetrahydrofuran / 2.5 h / Heating

3.1: 88 percent / tetrabromomethane; triphenylphosphane / CH₂Cl₂ / 0 - 20 °C

4.1: Mg; 1,2-dibromoethane / tetrahydrofuran / 3.5 h / Heating

4.2: 58 percent / Li₂CuCl₄ / tetrahydrofuran / -20 °C

With lithium aluminium tetrahydride; carbon tetrabromide; water; magnesium; acetic acid; ethylene dibromide; triphenylphosphine; zinc; In tetrahydrofuran; dichloromethane;

DOI:10.1002/ejoc.200200700

Reference yield:

(-)-(R)-cyclopent-2-en-1-yl-acetic acid (696-67-3) → (-)-(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid (29106-32-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 84 percent / LiAlH₄ / tetrahydrofuran / 2.5 h / Heating

2.1: 88 percent / tetrabromomethane; triphenylphosphane / CH₂Cl₂ / 0 - 20 °C

3.1: Mg; 1,2-dibromoethane / tetrahydrofuran / 3.5 h / Heating

3.2: 58 percent / Li₂CuCl₄ / tetrahydrofuran / -20 °C

With lithium aluminium tetrahydride; carbon tetrabromide; magnesium; ethylene dibromide; triphenylphosphine; In tetrahydrofuran; dichloromethane;

DOI:10.1002/ejoc.200200700

upstream raw materials:

11-bromoundecanoic acid

(-)-(R)-3-(2-bromoethyl)cyclopentene

(3aR,6S,6aS)-hexahydro-6-iodo-2H-cyclopentafuran-2-one

(-)-(R)-cyclopent-2-en-1-yl-acetic acid

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