RefChem:1059965
TL;DR: RefChem:1059965 (CAS 87813-87-4) is a chemical compound with molecular formula C31H36N6O9 and molecular weight 636.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine;bis((E)-but-2-enedioic acid)
Also Known As: 1-(2,4-Bis-allylaminopyrimidin-6-yl)-4-(benzofuran-5-ylmethyl)piperazine difumarate, 2,4-Pyrimidinediamine, 6-(4-(5-benzofuranylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:2), 6-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine; (E)-but-2-enedioic acid, RefChem:1059965
| Molecular Formula | C31H36N6O9 |
|---|---|
| Molecular Weight | 636.25 g/mol |
| LogP | 3.1644 |
| Topological Polar Surface Area | 218.66 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Exact Mass | 636.2544 |
| Heavy Atoms | 46 |
| Complexity | 1462.5731 |
Chemical Identifiers
| CAS Number | 87813-87-4 |
|---|---|
| SMILES | C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(OC=C4)C=C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1059965 (CAS 87813-87-4), with molecular formula C31H36N6O9 and molecular weight 636.25 g/mol. IUPAC: 6-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine;bis((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1059965
Property Insights of RefChem:1059965
The XLogP value of 3.1644 indicates that RefChem:1059965 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 218.66 Ų indicates high polarity, suggesting RefChem:1059965 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1059965 has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1059965?
The CAS number of RefChem:1059965 is 87813-87-4.
What is the molecular formula of RefChem:1059965?
The molecular formula of RefChem:1059965 is C31H36N6O9.
What is the molecular weight of RefChem:1059965?
The molecular weight of RefChem:1059965 is 636.25 g/mol.
Where can I buy RefChem:1059965?
You can request a quote for RefChem:1059965 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1059965?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1059965 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.