Isocaffeine, 8-mercapto-

Base Information

• Chemical Name: Isocaffeine, 8-mercapto-
• CAS No.: 2564-54-7
• Molecular Formula: C8H10 N4 O2 S
• Molecular Weight: 226.259
• NSC Number: 14290
• UNII: T2EN5JX3L5
• DSSTox Substance ID: DTXSID50180326
• Nikkaji Number: J41.085C
• Mol file: 2564-54-7.mol

Synonyms:8-Mercaptoisocaffeine;Isocaffeine, 8-mercapto-;8-Thiol-iso-caffeine;2564-54-7;Uric acid, 1,3,9-trimethyl-8-thio-;NSC 14290;T2EN5JX3L5;NSC-14290;NSC14290;8-Mercaptoiscaffeine;8-Mercapto-isocaffeine;UNII-T2EN5JX3L5;DTXSID50180326;Uric acid,3,9-trimethyl-8-thio-;LS-84417;EN300-9540098;1,3,9-trimethyl-8-sulfanyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione;3,7,8,9-TETRAHYDRO-1,3,9-TRIMETHYL-8-THIOXO-1H-PURINE-2,6-DIONE;1H-PURINE-2,6-DIONE, 3,7,8,9-TETRAHYDRO-1,3,9-TRIMETHYL-8-THIOXO-

Chemical Property of Isocaffeine, 8-mercapto-

Chemical Property:

• Vapor Pressure: 0.00111mmHg at 25°C
• Boiling Point: 300.6°Cat760mmHg
• Flash Point: 135.6°C
• PSA: 96.81000
• Density: 1.57g/cm³
• LogP: -0.36670
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 226.05244675
• Heavy Atom Count: 15
• Complexity: 417

Purity/Quality:

8-MERCAPTOISOCAFFEINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=S

Technology Process of Isocaffeine, 8-mercapto-

There total 5 articles about Isocaffeine, 8-mercapto- 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:

1-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methylthiourea (99768-60-2) → 1,3,9-trimethyl-8-thio-uric acid (2564-54-7)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01603a041

Reference yield:

4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 1,3,9-trimethyl-8-thio-uric acid (2564-54-7)

Guidance literature:

Multi-step reaction with 2 steps

2: concentrated aqueous HCl

With hydrogenchloride;

DOI:10.1021/ja01603a041

Reference yield:

8-bromo-1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione (413568-95-3) → 1,3,9-trimethyl-8-thioxo-3,7,8,9-tetrahydro-purine-2,6-dione (2564-54-7)

Guidance literature:

With hydrogen sulfide; In pyridine;

DOI:10.1016/0223-5234(94)90098-1

upstream raw materials:

1-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methylthiourea

4,5-Diamino-1,3-dimethyluracil

8-bromo-1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione

Downstream raw materials:

8-butylmercapto-1,3,9-trimethyl-3,9-dihydro-purine-2,6-dione

8-benzylmercapto-1,3,9-trimethyl-3,9-dihydro-purine-2,6-dione

7-benzyl-1,3,9-trimethyl-8-thio-uric acid

1,3,9-trimethyl-8-propylmercapto-3,9-dihydro-purine-2,6-dione