RefChem:1059963
TL;DR: RefChem:1059963 (CAS 87813-91-0) is a chemical compound with molecular formula C28H33FN6O5 and molecular weight 552.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;6-[4-[(5-fluoro-2H-chromen-3-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Also Known As: 1-(2,4-Bis-allylaminopyrimidin-6-yl)-4-((5-fluorochrom-3-ene-3-yl)methyl)piperazine fumarate, 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 6-[4-[(5-fluoro-2H-chromen-3-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine, RefChem:1059963
| Molecular Formula | C28H33FN6O5 |
|---|---|
| Molecular Weight | 552.25 g/mol |
| LogP | 3.1213 |
| Topological Polar Surface Area | 140.15 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 552.24963 |
| Heavy Atoms | 40 |
| Complexity | 1227.5815 |
Chemical Identifiers
| CAS Number | 87813-91-0 |
|---|---|
| SMILES | C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(C=CC=C4F)OC3.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1059963 (CAS 87813-91-0), with molecular formula C28H33FN6O5 and molecular weight 552.25 g/mol. IUPAC: (E)-but-2-enedioic acid;6-[4-[(5-fluoro-2H-chromen-3-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine.
Chemical Property Profile of RefChem:1059963
Property Insights of RefChem:1059963
The XLogP value of 3.1213 indicates that RefChem:1059963 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 140.15 Ų indicates high polarity, suggesting RefChem:1059963 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1059963 has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1059963?
The CAS number of RefChem:1059963 is 87813-91-0.
What is the molecular formula of RefChem:1059963?
The molecular formula of RefChem:1059963 is C28H33FN6O5.
What is the molecular weight of RefChem:1059963?
The molecular weight of RefChem:1059963 is 552.25 g/mol.
Where can I buy RefChem:1059963?
You can request a quote for RefChem:1059963 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1059963?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1059963 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.