1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride

Base Information

• Chemical Name: 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride
• CAS No.: 40421-16-7
• Molecular Formula: C9H9 Cl N4 O3
• Molecular Weight: 256.648
• Hs Code.: 2933990090
• European Community (EC) Number: 254-913-6
• DSSTox Substance ID: DTXSID30193434
• Nikkaji Number: J332.415J
• Wikidata: Q83066181
• Mol file: 40421-16-7.mol

Synonyms:40421-16-7;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl chloride;EINECS 254-913-6;(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl chloride;C9H9ClN4O3;SCHEMBL5468564;C9-H9-Cl-N4-O3;theophyllin-7-yl-acetyl chloride;DTXSID30193434;HBTFYZONVQJJNR-UHFFFAOYSA-N;AKOS015957653;CS-0300813;EN300-236625;F2190-0156;(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetylchloride;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid chloride;2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetyl chloride;2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl chloride

Chemical Property of 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride

Chemical Property:

• Vapor Pressure: 3.37E-09mmHg at 25°C
• Melting Point: 152-155 °C
• Boiling Point: 475.3°Cat760mmHg
• PKA: -0.31±0.70(Predicted)
• Flash Point: 241.2°C
• PSA: 78.89000
• Density: 1.63g/cm³
• LogP: -0.80090
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 256.0363179
• Heavy Atom Count: 17
• Complexity: 388

Purity/Quality:

99% ^*data from raw suppliers

(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetylchloride 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)Cl

Technology Process of 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride

There total 2 articles about 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride 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:

acefylline (652-37-9) → 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetyl chloride (40421-16-7)

Guidance literature:

With thionyl chloride;

DOI:10.1021/ja01104a514 DOI:10.1002/ardp.19552880304

Reference yield:

→ 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetyl chloride (40421-16-7)

Guidance literature:

Theophillin-7-essigsaeure-Monohydrat,SOCl2;

Reference yield: 72.0%

2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetyl chloride (40421-16-7) + 2-(4-Chloro-phenoxy)-1-phenyl-ethylamine; hydrochloride (126104-49-2) → N-[2-(4-Chloro-phenoxy)-1-phenyl-ethyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetamide (131927-01-0)

Guidance literature:

With triethylamine; In 1,4-dioxane; for 48h; Ambient temperature;

upstream raw materials:

acefylline

Downstream raw materials:

(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid diethylamide

2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-2-phenyl-acetamide

1,3-dimethyl-7-(2-oxo-2-phenylethyl)-3,7-dihydropurine-2,6-dione

2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-(2-morpholinoethyl)acetamide