Malonic acid-1,3-13C2

Base Information

• Chemical Name: Malonic acid-1,3-13C2
• CAS No.: 99524-14-8
• Molecular Formula: C₃H₄O₄
• Molecular Weight: 106.04
• European Community (EC) Number: 694-718-7
• DSSTox Substance ID: DTXSID00583969
• Nikkaji Number: J1.199.246C
• Wikidata: Q82475589
• Mol file: 99524-14-8.mol

Synonyms:99524-14-8;Malonic acid-1,3-13C2;(1,3-13C2)Propanedioic acid;Malonic acid(1,3-13c2);SCHEMBL1332554;DTXSID00583969;AKOS015894037;(1,3-~13~C_2_)Propanedioic acid;Malonic acid-1,3-13C2, 99 atom % 13C

Chemical Property of Malonic acid-1,3-13C2

Chemical Property:

• Melting Point: 132-135 °C (dec.)(lit.)
• Flash Point: 172℃
• PSA: 74.60000
• Density: 1.546g/cm³
• LogP: -0.45430
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 106.01766828
• Heavy Atom Count: 7
• Complexity: 83.1

Purity/Quality:

95% ^*data from raw suppliers

Malonic Acid-1,3-13C2 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-41-22
• Safety Statements: 26-36/37/39-36/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)C(=O)O
• Isomeric SMILES: C([13C](=O)O)[13C](=O)O
• Uses: Malonic Acid-1,3-13C2 is labelled Malonic Acid (M158005) which is a small bioactive molecule, that can be used in variuos reactions. It is the classic example of a competitive inhibitor, which acts against succinate dehydrogenase (complex II) in the respiratory electron transport chain.

Technology Process of Malonic acid-1,3-13C2

There total 2 articles about Malonic acid-1,3-13C2 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:

carbon dioxide (1111-72-4) + 2-(trimethylsilyl)-<1-(13)C>acetic acid (83335-57-3) → malonic acid<1,3-13C2> (99524-14-8)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, a) 0 deg C, 1 h, b) 25 deg C, 2 h, 2.) THF, 0 deg C, 30 min;

Reference yield:

carbon dioxide (1111-72-4) → malonic acid<1,3-13C2> (99524-14-8)

Guidance literature:

DOI:10.1021/j100055a007

Reference yield: 61.0%

cis-[Pt(OH)4NH3(c-C6H11NH2)] (146840-01-9,177470-30-3) + malonic acid<1,3-13C2> (99524-14-8) → (OC-6-22)-ammine(cyclohexylamine)bis(1,3-13C2-malonato)platinum(IV)

Guidance literature:

In water; at 40 ℃; for 20h;

DOI:10.1021/jm500791c

upstream raw materials:

carbon dioxide

2-(trimethylsilyl)-<1-(13)C>acetic acid