1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane

Base Information

• Chemical Name: 1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane
• CAS No.: 414858-02-9
• Molecular Formula: C₄₆H₈₄N₁₂
• Molecular Weight: 805.253
• UNII: 39642MM938
• Nikkaji Number: J1.649.478J
• Mol file: 414858-02-9.mol

Synonyms:414858-02-9;39642MM938;UNII-39642MM938;1,8-Bis((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-1,4,8,11-tetraazacyclotetradecane;1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane;1,4,8,11-Tetraazacyclotetradecane, 1,8-bis((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-

Chemical Property of 1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane

Chemical Property:

• XLogP3: 1
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 804.69419073
• Heavy Atom Count: 58
• Complexity: 872

Purity/Quality:

99% ^*data from raw suppliers

1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCN(CCCNCC3)CC4=CC=C(C=C4)CN5CCCNCCNCCCNCC5
• Uses: 1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane is an impurity of Plerixafor (P580500), a hematopoietic stem cell (HSC) mobilizer that inhibits the CXCR4 chemokine receptor and blocks binding of its ligand, stromal cell-derived factor-1-α (SDF-1-α). This agent was approved on Dec. 15, 2008, as treatment in combination with granulocyte-colony stimulating factor (G-CSF) to mobilize HSCs to the peripheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin''s lymphoma (NHL) and multiple myeloma (MM).

Technology Process of 1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane

There total 1 articles about 1,8-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane 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: 91.0%

{8-[4-(1,4,8,11-Tetraaza-cyclotetradec-1-ylmethyl)-benzoyl]-1,4,8,11-tetraaza-cyclotetradec-1-yl}-[4-(1,4,8,11-tetraaza-cyclotetradec-1-ylmethyl)-phenyl]-methanone → 1,8-Bis-[4-(1,4,8,11-tetraaza-cyclotetradec-1-ylmethyl)-benzyl]-1,4,8,11-tetraaza-cyclotetradecane (414858-02-9)

Guidance literature:

{8-[4-(1,4,8,11-Tetraaza-cyclotetradec-1-ylmethyl)-benzoyl]-1,4,8,11-tetraaza-cyclotetradec-1-yl}-[4-(1,4,8,11-tetraaza-cyclotetradec-1-ylmethyl)-phenyl]-methanone; With dimethylsulfide borane complex;

With hydrogenchloride; In methanol; water;

DOI:10.1071/CH01070

Refernces