CID 5228004

Base Information

• Chemical Name: CID 5228004
• CAS No.: 7472-94-8
• Molecular Formula: C₁₄H₂₃N₅O₂S
• Molecular Weight: 325.435
• DSSTox Substance ID: DTXSID20411578
• NSC Number: 400202
• Mol file: 7472-94-8.mol

Synonyms:NSC400202;7472-94-8;DTXSID20411578;NSC-400202

Chemical Property of CID 5228004

Chemical Property:

• Vapor Pressure: 2.68E-07mmHg at 25°C
• Boiling Point: 421.1°Cat760mmHg
• Flash Point: 208.5°C
• Density: 1.31g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.15724617
• Heavy Atom Count: 22
• Complexity: 513

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=C(C(=O)N(C1=O)C)NC(=S)NCC2CCCCC2)N

Technology Process of CID 5228004

There total 1 articles about CID 5228004 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:

→ N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N'-cyclohexylmethyl-thiourea (7472-94-8)

Guidance literature:

/BRN= 232485/;

DOI:10.1021/ja01603a041

Reference yield:

N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N'-cyclohexylmethyl-thiourea (7472-94-8) → 9-cyclohexylmethyl-1,3-dimethyl-8-thio-uric acid (7465-31-8)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01603a041

Reference yield:

N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N'-cyclohexylmethyl-thiourea (7472-94-8) → 9-cyclohexylmethyl-1,3-dimethyl-3,9-dihydro-purine-2,6-dione (7465-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated aqueous HCl

2: NaNO₂; aqueous HCl

With hydrogenchloride; sodium nitrite;

DOI:10.1021/ja01603a041

Downstream raw materials:

9-cyclohexylmethyl-1,3-dimethyl-8-thio-uric acid

9-cyclohexylmethyl-1,3-dimethyl-3,9-dihydro-purine-2,6-dione