RefChem:1056588
TL;DR: RefChem:1056588 (CAS 21760-60-1) is a chemical compound with molecular formula C30H33ClN2O10S and molecular weight 648.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
Also Known As: 4-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol acetate dimaleate, 1-Piperazineethanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, acetate (ester), (Z)-2-butenedioate (1:2), 8-Chloro-10-(4-(2-acetoxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin dimaleate, (E)-but-2-enedioic acid; 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate, RefChem:1056588
| Molecular Formula | C30H33ClN2O10S |
|---|---|
| Molecular Weight | 648.15 g/mol |
| LogP | 3.6927 |
| Topological Polar Surface Area | 181.98 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 648.1544 |
| Heavy Atoms | 44 |
| Complexity | 1323.6323 |
Chemical Identifiers
| CAS Number | 21760-60-1 |
|---|---|
| SMILES | CC(=O)OCCN1CCN(CC1)C2C3=C(SC4=CC=CC=C4C2)C=CC(=C3)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056588 (CAS 21760-60-1), with molecular formula C30H33ClN2O10S and molecular weight 648.15 g/mol. IUPAC: bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate.
Chemical Property Profile of RefChem:1056588
Property Insights of RefChem:1056588
The XLogP value of 3.6927 indicates that RefChem:1056588 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.98 Ų indicates high polarity, suggesting RefChem:1056588 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056588 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:1056588?
The CAS number of RefChem:1056588 is 21760-60-1.
What is the molecular formula of RefChem:1056588?
The molecular formula of RefChem:1056588 is C30H33ClN2O10S.
What is the molecular weight of RefChem:1056588?
The molecular weight of RefChem:1056588 is 648.15 g/mol.
Where can I buy RefChem:1056588?
You can request a quote for RefChem:1056588 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056588?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056588 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.