RefChem:1095917
TL;DR: RefChem:1095917 (CAS 69231-72-7) is a chemical compound with molecular formula C24H27ClN2O6S and molecular weight 506.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;3-chloro-9-methoxy-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Also Known As: 8-Chloro-3-methoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin 5-oxide maleate, Piperazine, 1-(8-chloro-10,11-dihydro-3-methoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 3-chloro-9-methoxy-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide, RefChem:1095917
| Molecular Formula | C24H27ClN2O6S |
|---|---|
| Molecular Weight | 506.13 g/mol |
| LogP | 3.0717 |
| Topological Polar Surface Area | 107.38 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 506.12784 |
| Heavy Atoms | 34 |
| Complexity | 1098.6372 |
Chemical Identifiers
| CAS Number | 69231-72-7 |
|---|---|
| SMILES | CN1CCN(CC1)C2CC3=C(C=C(C=C3)OC)S(=O)C4=C2C=C(C=C4)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095917 (CAS 69231-72-7), with molecular formula C24H27ClN2O6S and molecular weight 506.13 g/mol. IUPAC: (E)-but-2-enedioic acid;3-chloro-9-methoxy-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
Chemical Property Profile of RefChem:1095917
Property Insights of RefChem:1095917
The XLogP value of 3.0717 indicates that RefChem:1095917 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.38 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095917. Following Lipinski's Rule of Five, RefChem:1095917 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095917?
The CAS number of RefChem:1095917 is 69231-72-7.
What is the molecular formula of RefChem:1095917?
The molecular formula of RefChem:1095917 is C24H27ClN2O6S.
What is the molecular weight of RefChem:1095917?
The molecular weight of RefChem:1095917 is 506.13 g/mol.
Where can I buy RefChem:1095917?
You can request a quote for RefChem:1095917 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095917?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095917 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.