RefChem:1056661
TL;DR: RefChem:1056661 (CAS 30319-78-9) is a chemical compound with molecular formula C33H40N2O10S2 and molecular weight 688.21 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-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
Also Known As: 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, propanoate (ester), (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate, RefChem:1056661
| Molecular Formula | C33H40N2O10S2 |
|---|---|
| Molecular Weight | 688.21 g/mol |
| LogP | 4.5414 |
| Topological Polar Surface Area | 181.98 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 688.21246 |
| Heavy Atoms | 47 |
| Complexity | 1372.2482 |
Chemical Identifiers
| CAS Number | 30319-78-9 |
|---|---|
| SMILES | CCC(=O)OCCCN1CCN(CC1)C2C3=C(SC4=CC=CC=C4C2)C=CC(=C3)SC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056661 (CAS 30319-78-9), with molecular formula C33H40N2O10S2 and molecular weight 688.21 g/mol. IUPAC: bis((E)-but-2-enedioic acid);3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate.
Chemical Property Profile of RefChem:1056661
Property Insights of RefChem:1056661
The XLogP value of 4.5414 indicates that RefChem:1056661 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.98 Ų indicates high polarity, suggesting RefChem:1056661 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056661 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:1056661?
The CAS number of RefChem:1056661 is 30319-78-9.
What is the molecular formula of RefChem:1056661?
The molecular formula of RefChem:1056661 is C33H40N2O10S2.
What is the molecular weight of RefChem:1056661?
The molecular weight of RefChem:1056661 is 688.21 g/mol.
Where can I buy RefChem:1056661?
You can request a quote for RefChem:1056661 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056661?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056661 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.