KHK-IN-1

Base Information

• Chemical Name: KHK-IN-1
• CAS No.: 1303469-70-6
• Molecular Formula: C₂₁H₂₆N₈S
• Molecular Weight: 422.557
• Mol file: 1303469-70-6.mol

Synonyms:

Chemical Property of KHK-IN-1

Chemical Property:

• Boiling Point: 646.4±65.0 °C(Predicted)
• PKA: 8.40±0.10(Predicted)
• Density: 1.37±0.1 g/cm3(Predicted)

Purity/Quality:

98% ^*data from raw suppliers

KHK-IN-1 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

Technology Process of KHK-IN-1

There total 6 articles about KHK-IN-1 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:

1,5-dihydropyrimido[5,4-d]pyrimidine-2,4,8(3H)-trione (23000-37-5) → C21H26N8S (1303469-70-6)

Guidance literature:

Multi-step reaction with 4 steps

1: phosphorus pentachloride; trichlorophosphate / 16 h / Reflux

2: tetrahydrofuran / 0.42 h / Inert atmosphere; Cooling with ice

3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere

4: tetrahydrofuran / 5 h / 20 °C / Inert atmosphere

With phosphorus pentachloride; N-ethyl-N,N-diisopropylamine; trichlorophosphate; In tetrahydrofuran;

DOI:10.1021/ml200070g

Reference yield:

C13H9Cl2N5S (1336910-55-4) → C21H26N8S (1303469-70-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere

2: tetrahydrofuran / 5 h / 20 °C / Inert atmosphere

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran;

DOI:10.1021/ml200070g

Reference yield:

5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid (7164-43-4) → C21H26N8S (1303469-70-6)

Guidance literature:

Multi-step reaction with 5 steps

1: 20 - 170 °C / Inert atmosphere

2: phosphorus pentachloride; trichlorophosphate / 16 h / Reflux

3: tetrahydrofuran / 0.42 h / Inert atmosphere; Cooling with ice

4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere

5: tetrahydrofuran / 5 h / 20 °C / Inert atmosphere

With phosphorus pentachloride; N-ethyl-N,N-diisopropylamine; trichlorophosphate; In tetrahydrofuran;

DOI:10.1021/ml200070g

upstream raw materials:

piperazine

C₁₇H₁₇ClN₆S

1,5-dihydropyrimido[5,4-d]pyrimidine-2,4,8(3H)-trione

C₁₃H₉Cl₂N₅S

Downstream raw materials:

C₂₁H₂₆N₈S*2ClH

Refernces

• 1、 Maryanoff, Bruce E.,O'Neill, John C.,McComsey, David F.,Yabut, Stephen C.,Luci, Diane K.,Jordan Jr., Alfonzo D.,Masucci, John A.,Jones, William J.,Abad, Marta C.,Gibbs, Alan C.,Petrounia, Ioanna. "Inhibitors of ketohexokinase: Discovery of pyrimidinopyrimidines with specific substitution that complements the ATP-binding site". supporting information; experimental part. p. 538 - 543. Retrieved 2011/09/15.