RefChem:1084513
TL;DR: RefChem:1084513 (CAS 70931-98-5) is a chemical compound with molecular formula C30H33FN2O10S and molecular weight 632.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
Also Known As: Ethanone, 1-(10,11-dihydro-7-fluoro-11-(4-(2-hydroxyethyl)-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (Z)-2-butenedioate (1:2), ETHANONE, 1-(10,11-DIHYDRO-7-FLUORO-11-(4-(2-HYDROXYETHYL)-1-PIPERAZINYL)DIBENZO, (Z)-but-2-enedioic acid; 1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone, RefChem:1084513
| Molecular Formula | C30H33FN2O10S |
|---|---|
| Molecular Weight | 632.18 g/mol |
| LogP | 2.8102 |
| Topological Polar Surface Area | 192.98 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 632.184 |
| Heavy Atoms | 44 |
| Complexity | 1354.5325 |
Chemical Identifiers
| CAS Number | 70931-98-5 |
|---|---|
| SMILES | CC(=O)C1=CC2=C(SC3=C(C=CC(=C3)F)CC2N4CCN(CC4)CCO)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O |
Product Overview
RefChem:1084513 (CAS 70931-98-5), with molecular formula C30H33FN2O10S and molecular weight 632.18 g/mol. IUPAC: bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.
Chemical Property Profile of RefChem:1084513
Property Insights of RefChem:1084513
The XLogP value of 2.8102 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1084513. The TPSA of 192.98 Ų indicates high polarity, suggesting RefChem:1084513 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1084513 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:1084513?
The CAS number of RefChem:1084513 is 70931-98-5.
What is the molecular formula of RefChem:1084513?
The molecular formula of RefChem:1084513 is C30H33FN2O10S.
What is the molecular weight of RefChem:1084513?
The molecular weight of RefChem:1084513 is 632.18 g/mol.
Where can I buy RefChem:1084513?
You can request a quote for RefChem:1084513 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1084513?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1084513 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.