Dimethyl 5-iodoisophthalate

Base Information

• Chemical Name: Dimethyl 5-iodoisophthalate
• CAS No.: 51839-15-7
• Molecular Formula: C10H9IO4
• Molecular Weight: 320.084
• Hs Code.: 29163990
• European Community (EC) Number: 674-221-1
• DSSTox Substance ID: DTXSID20374396
• Nikkaji Number: J1.667.963A
• Wikidata: Q72470709
• Mol file: 51839-15-7.mol

Synonyms:Dimethyl 5-iodoisophthalate;51839-15-7;5-Iodoisophthalic acid dimethyl ester;dimethyl 5-iodobenzene-1,3-dicarboxylate;DIMETHYL 5-IODOBENZENE-1,3-DIOATE;1,3-dimethyl 5-iodobenzene-1,3-dicarboxylate;Dimethyl 5-iodosophthalate;MFCD00079753;1,3-Benzenedicarboxylic acid, 5-iodo-, dimethyl ester;5-Iodo-isophthalic acid dimethyl ester;C10H9IO4;dimethyl-5-iodisophthalate;dimethyl 5-iodo-isophthalate;SCHEMBL475680;DIAONVDUSXRXCE-UHFFFAOYSA-;DTXSID20374396;DIAONVDUSXRXCE-UHFFFAOYSA-N;AMY16071;BCP26804;AB9132;AKOS005215970;CS-W005045;GS-3041;6-CHLORO-N-NEOPENTYLNICOTINICACID;SY035370;A7632;FT-0601870;3-(Methoxycarbonyl)-5-iodobenzoic acid methyl ester;1,3-Dimethyl 1-iodocyclohexa-3,5-diene-1,3-dicarboxylate;InChI=1/C10H9IO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

Chemical Property of Dimethyl 5-iodoisophthalate

Chemical Property:

• Vapor Pressure: 1.34E-05mmHg at 25°C
• Melting Point: 105 °C
• Refractive Index: 1.584
• Boiling Point: 367.7 °C at 760 mmHg
• Flash Point: 176.2 °C
• PSA: 52.60000
• Density: 1.708 g/cm³
• LogP: 1.86440
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly, Heated)
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 319.95456
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

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

Dimethyl 5-Iodoisophthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)I)C(=O)OC
• Uses: Dimethyl 5-Iodoisophthalate is used for succinimidyl 3-iodobenzoate (SIB) with DOTA as prosthetic group for multi-modal labeling enhancing tumor uptake of radiolabelled monoclonal antibodies (mAbs).

Technology Process of Dimethyl 5-iodoisophthalate

There total 7 articles about Dimethyl 5-iodoisophthalate 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: 96.0%

methanol (67-56-1) + 5-iodoisophthalic acid (51839-16-8) → 5-iodo-isophthalic acid dimethyl ester (51839-15-7)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja960317s

Reference yield: 94.0%

dimethyl 5-aminoisophthalate (99-27-4) → 5-iodo-isophthalic acid dimethyl ester (51839-15-7)

Guidance literature:

With potassium iodide; sodium nitrite; In water; at 20 ℃; for 16h; Schlenk technique; Glovebox; Inert atmosphere;

DOI:10.1021/acs.joc.0c01950

Reference yield: 91.0%

dimethyl Isophthalate (1459-93-4) → 5-iodo-isophthalic acid dimethyl ester (51839-15-7)

Guidance literature:

With sodium periodate; sulfuric acid; iodine; at 36 ℃; for 12h; Inert atmosphere;

upstream raw materials:

5-iodoisophthalic acid

methanol

5-iodoisophthalic acid dichloride

dimethyl 5-aminoisophthalate

Downstream raw materials:

5-azulen-1-ylethynyl-isophthalic acid dimethyl ester

1,3-dimethyl 5-ethynylisophthalate

1,3-dimethyl 5-(trifluoromethyl)benzene-1,3-dicarboxylate

C₂₂H₂₆O₇

Refernces

• 1、 Montes-Andrés, Helena,Leo, Pedro,Mu?oz, Antonio,Rodríguez-Diéguez, Antonio,Orcajo, Gisela,Choquesillo-Lazarte, Duane,Martos, Carmen,Martínez, Fernando,Botas, Juan A.,Calleja, Guillermo. "Two isostructural URJC-4 materials: From hydrogen physisorption to heterogeneous reductive amination through hydrogen molecule activation at low pressure". supporting information. p. 15733 - 15740. Retrieved 2020/11/02.
• 2、 -. "OLIGONUCLEOTIDE DERIVATIVE, OLIGONUCLEOTIDE CONSTRUCT USING THE SAME, AND METHODS FOR PRODUCING THEM". Paragraph 0061; 0064; 0065. . Retrieved 2018/04/19.