RefChem:1052579
TL;DR: RefChem:1052579 (CAS 87813-77-2) is a chemical compound with molecular formula C26H31N7O4S and molecular weight 537.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(E)-but-2-enedioic acid
Also Known As: 1-(4,6-Bis-allylamino-s-triazin-2-yl)-4-(benzothien-3-ylmethyl)piperazine, 1,3,5-Triazine-2,4-diamine, 6-(4-(benzo(b)thien-3-ylmethyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1), 6-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine; (E)-but-2-enedioic acid, RefChem:1052579
| Molecular Formula | C26H31N7O4S |
|---|---|
| Molecular Weight | 537.22 g/mol |
| LogP | 3.3161 |
| Topological Polar Surface Area | 143.81 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 537.2158 |
| Heavy Atoms | 38 |
| Complexity | 1239.3422 |
Chemical Identifiers
| CAS Number | 87813-77-2 |
|---|---|
| SMILES | C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CSC4=CC=CC=C43)NCC=C.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1052579 (CAS 87813-77-2), with molecular formula C26H31N7O4S and molecular weight 537.22 g/mol. IUPAC: 6-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(E)-but-2-enedioic acid.
Chemical Property Profile of RefChem:1052579
Property Insights of RefChem:1052579
The XLogP value of 3.3161 indicates that RefChem:1052579 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 143.81 Ų indicates high polarity, suggesting RefChem:1052579 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1052579 has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1052579?
The CAS number of RefChem:1052579 is 87813-77-2.
What is the molecular formula of RefChem:1052579?
The molecular formula of RefChem:1052579 is C26H31N7O4S.
What is the molecular weight of RefChem:1052579?
The molecular weight of RefChem:1052579 is 537.22 g/mol.
Where can I buy RefChem:1052579?
You can request a quote for RefChem:1052579 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1052579?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1052579 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.