RefChem:1056659
TL;DR: RefChem:1056659 (CAS 58912-98-4) is a chemical compound with molecular formula C27H34N2O6S2 and molecular weight 546.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;3-[4-(9-methoxy-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-methoxy-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol, RefChem:1056659
| Molecular Formula | C27H34N2O6S2 |
|---|---|
| Molecular Weight | 546.19 g/mol |
| LogP | 3.8773 |
| Topological Polar Surface Area | 110.54 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 546.18585 |
| Heavy Atoms | 37 |
| Complexity | 1086.2991 |
Chemical Identifiers
| CAS Number | 58912-98-4 |
|---|---|
| SMILES | COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)SC)N4CCN(CC4)CCCO)C=C1.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056659 (CAS 58912-98-4), with molecular formula C27H34N2O6S2 and molecular weight 546.19 g/mol. IUPAC: (E)-but-2-enedioic acid;3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
Chemical Property Profile of RefChem:1056659
Property Insights of RefChem:1056659
The XLogP value of 3.8773 indicates that RefChem:1056659 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.54 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1056659. Following Lipinski's Rule of Five, RefChem:1056659 has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1056659?
The CAS number of RefChem:1056659 is 58912-98-4.
What is the molecular formula of RefChem:1056659?
The molecular formula of RefChem:1056659 is C27H34N2O6S2.
What is the molecular weight of RefChem:1056659?
The molecular weight of RefChem:1056659 is 546.19 g/mol.
Where can I buy RefChem:1056659?
You can request a quote for RefChem:1056659 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056659?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056659 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.