RefChem:1056658
TL;DR: RefChem:1056658 (CAS 58913-17-0) is a chemical compound with molecular formula C30H35FN2O9S2 and molecular weight 650.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Also Known As: 1-Piperazinepropanol, 4-(10,11-dihydro-3-fluoro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol, 1-Piperazinepropanol, 4-[3-fluoro-10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-, (Z)-2-butenedioate (1:2) (salt), RefChem:1056658
| Molecular Formula | C30H35FN2O9S2 |
|---|---|
| Molecular Weight | 650.18 g/mol |
| LogP | 3.7196 |
| Topological Polar Surface Area | 175.91 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 650.1768 |
| Heavy Atoms | 44 |
| Complexity | 1296.0227 |
Chemical Identifiers
| CAS Number | 58913-17-0 |
|---|---|
| SMILES | CSC1=CC2=C(SC3=C(C=CC(=C3)F)CC2N4CCN(CC4)CCCO)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056658 (CAS 58913-17-0), with molecular formula C30H35FN2O9S2 and molecular weight 650.18 g/mol. IUPAC: bis((E)-but-2-enedioic acid);3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
Chemical Property Profile of RefChem:1056658
Property Insights of RefChem:1056658
The XLogP value of 3.7196 indicates that RefChem:1056658 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 175.91 Ų indicates high polarity, suggesting RefChem:1056658 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056658 has 5 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:1056658?
The CAS number of RefChem:1056658 is 58913-17-0.
What is the molecular formula of RefChem:1056658?
The molecular formula of RefChem:1056658 is C30H35FN2O9S2.
What is the molecular weight of RefChem:1056658?
The molecular weight of RefChem:1056658 is 650.18 g/mol.
Where can I buy RefChem:1056658?
You can request a quote for RefChem:1056658 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056658?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056658 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.