2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid

Base Information

• Chemical Name: 2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid
• CAS No.: 131515-31-6
• Molecular Formula: C₇H₁₀O₂
• Molecular Weight: 126.155
• Hs Code.: 2916200090
• European Community (EC) Number: 813-568-7
• Nikkaji Number: J360.008D
• Mol file: 131515-31-6.mol

Synonyms:131515-31-6;2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid;Bicyclo[1.1.1]pentane-1-acetic acid;2-(1-bicyclo[1.1.1]pentanyl)acetic acid;MFCD19229645;2-{bicyclo[1.1.1]pentan-1-yl}acetic acid;SCHEMBL17628790;1-Bicyclo[1.1.1]pentaneacetic Acid;AKOS006377942;Bicyclo[1.1.1]pent-1-ylacetic acid;SB13432;AS-51405;SY099408;2-(Bicyclo[1.1.1]pentan-1-yl)aceticacid;CS-0049789;EN300-173156;P12605;EN300-27719264

Chemical Property of 2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid

Chemical Property:

• Boiling Point: 54-55 °C(Press: 0.15 Torr)
• PKA: 4.79±0.10(Predicted)
• Density: 1.304±0.06 g/cm3(Predicted)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 145

Purity/Quality:

99%, ^*data from raw suppliers

2-(Bicyclo[1.1.1]pentan-1-yl)aceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2CC1(C2)CC(=O)O
• Uses: 2-(Bicyclo[1.1.1]pentan-1-yl)acetic Acid is a useful surrogate for para-?substituted arenes, alkynes, and tert-?Butyl groups in medicinal chemistry.

Technology Process of 2-(Bicyclo[1.1.1]pentan-1-yl)acetic acid

There total 7 articles about 2-(Bicyclo[1.1.1]pentan-1-yl)acetic 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: 70.0%

[1.1.1]propellane (35634-10-7) + ethyl iodoacetae (623-48-3) → bicyclo<1.1.1>pentane-1-acetatic acid (131515-31-6)

Guidance literature:

[1.1.1]propellane; ethyl iodoacetae; With triethyl borane; In diethyl ether; hexane; at 0 ℃; for 0.5h;

With triethyl borane; tris-(trimethylsilyl)silane; In diethyl ether; hexane; at 20 ℃; for 0.5h;

With sodium hydroxide; In methanol; diethyl ether; hexane; for 1h; Reflux;

DOI:10.1021/acs.orglett.9b00691

Reference yield:

Bicyclo[1.1.1]pent-1-yl-acetic acid methyl ester → bicyclo<1.1.1>pentane-1-acetatic acid (131515-31-6)

Guidance literature:

With sodium hydroxide; In methanol; for 0.5h; Yield given; Heating;

DOI:10.1021/jo00001a058

Reference yield:

methyl 3-bromobicyclo<1.1.1>pentane-1-carboxylate (83249-14-3) → bicyclo<1.1.1>pentane-1-acetatic acid (131515-31-6)

Guidance literature:

Multi-step reaction with 2 steps

1: tri-n-butyltin hydride, AIBN / benzene / 2 h / Heating

2: sodium hydroxide / methanol / 0.5 h / Heating

With sodium hydroxide; 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In methanol; benzene;

DOI:10.1021/jo00001a058

upstream raw materials:

methyl 3-bromobicyclo<1.1.1>pentane-1-carboxylate

[1.1.1]propellane

ethyl iodoacetae

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