RefChem:1056547
TL;DR: RefChem:1056547 (CAS 57536-81-9) is a chemical compound with molecular formula C25H29FN2O6S and molecular weight 504.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Also Known As: C21H25FN2O2S.C4H4O4.1/2H2O, 1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1), C21-H25-F-N2-O2-S.C4-H4-O4.1/2H2-O, (E)-but-2-enedioic acid; 2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol, RefChem:1056547
| Molecular Formula | C25H29FN2O6S |
|---|---|
| Molecular Weight | 504.17 g/mol |
| LogP | 2.9044 |
| Topological Polar Surface Area | 110.54 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 504.17303 |
| Heavy Atoms | 35 |
| Complexity | 1055.9177 |
Chemical Identifiers
| CAS Number | 57536-81-9 |
|---|---|
| SMILES | COC1=CC2=C(C=C1)SC3=C(C=C(C=C3)F)C(C2)N4CCN(CC4)CCO.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056547 (CAS 57536-81-9), with molecular formula C25H29FN2O6S and molecular weight 504.17 g/mol. IUPAC: (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
Chemical Property Profile of RefChem:1056547
Property Insights of RefChem:1056547
The XLogP value of 2.9044 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1056547. The TPSA of 110.54 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1056547. Following Lipinski's Rule of Five, RefChem:1056547 has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1056547?
The CAS number of RefChem:1056547 is 57536-81-9.
What is the molecular formula of RefChem:1056547?
The molecular formula of RefChem:1056547 is C25H29FN2O6S.
What is the molecular weight of RefChem:1056547?
The molecular weight of RefChem:1056547 is 504.17 g/mol.
Where can I buy RefChem:1056547?
You can request a quote for RefChem:1056547 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056547?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056547 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.