3-Iodoadamantane-1-carboxylic acid

Base Information

• Chemical Name: 3-Iodoadamantane-1-carboxylic acid
• CAS No.: 42711-77-3
• Molecular Formula: C11H15 I O2
• Molecular Weight: 306.14
• Hs Code.: 2916209090
• DSSTox Substance ID: DTXSID10962640
• Mol file: 42711-77-3.mol

Synonyms:3-iodoadamantane-1-carboxylic acid;42711-77-3;BRN 2693492;1-Iodo-3-adamantanecarboxylic acid;3-ADAMANTANECARBOXYLIC ACID, 1-IODO-;3-iodo-1-adamantanecarboxylic acid;SCHEMBL20048169;DTXSID10962640;C11-H15-I-O2;3-iodanyladamantane-1-carboxylic acid;A825989;1-{3-[(DIETHYLAMINO)METHYL]-4-HYDROXYPHENYL}ETHANONEHYDROCHLORIDE

Chemical Property of 3-Iodoadamantane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.01E-06mmHg at 25°C
• Melting Point: 165 °C
• Boiling Point: 377°C at 760 mmHg
• PKA: 4.43±0.40(Predicted)
• Flash Point: 181.8°C
• PSA: 37.30000
• Density: 1.79g/cm³
• LogP: 2.84500
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 306.01168
• Heavy Atom Count: 14
• Complexity: 286

Purity/Quality:

97% ^*data from raw suppliers

1-IODO-3-ADAMANTANECARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)I)C(=O)O

Technology Process of 3-Iodoadamantane-1-carboxylic acid

There total 2 articles about 3-Iodoadamantane-1-carboxylic 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: 99.8%

3-hydroxyadamantane-1-carboxylic acid (42711-75-1) → 3-iodoadamantane-1-carboxylic acid (42711-77-3)

Guidance literature:

With hydrogen iodide; at 60 ℃; for 16h;

DOI:10.1039/b711156h

Reference yield:

3-bromoadamantane-1-carboxylic acid (21816-08-0) → 3-iodoadamantane-1-carboxylic acid (42711-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. AgNO₃ / dioxane

2: KI, H₃PO₄, P₂O₅

With phosphoric acid; phosphorus pentoxide; silver nitrate; potassium iodide; In 1,4-dioxane;

Reference yield:

3-iodoadamantane-1-carboxylic acid (42711-77-3) → 3-iodo-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)adamantane-1-carboxamide

Guidance literature:

Multi-step reaction with 2 steps

1: Dichloromethyl methyl ether / chloroform-d1 / 72 h / 50 °C / Inert atmosphere

2: triethylamine / chloroform-d1 / 20 °C / Inert atmosphere

With Dichloromethyl methyl ether; triethylamine; In chloroform-d1;

DOI:10.1021/jm1009956

upstream raw materials:

3-hydroxyadamantane-1-carboxylic acid

3-bromoadamantane-1-carboxylic acid

Refernces

• 1、 Harman, David G.,Blanksby, Stephen J.. "Investigation of the gas phase reactivity of the 1-adamantyl radical using a distonic radical anion approach". . p. 3495 - 3503. Retrieved 2008/09/20.