RefChem:1083309
TL;DR: RefChem:1083309 (CAS 87997-52-2) is a chemical compound with molecular formula C31H35N3O8S and molecular weight 609.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
Also Known As: Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2), DIBENZO(b,e)THIEPIN-11-CARBONITRILE, 6,11-DIHYDRO-11-(3-(4-METHYL-1-PIPERAZINYL), (Z)-but-2-enedioic acid; 11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile, RefChem:1083309
| Molecular Formula | C31H35N3O8S |
|---|---|
| Molecular Weight | 609.21 g/mol |
| LogP | 3.55318 |
| Topological Polar Surface Area | 179.47 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 609.2145 |
| Heavy Atoms | 43 |
| Complexity | 1263.5829 |
Chemical Identifiers
| CAS Number | 87997-52-2 |
|---|---|
| SMILES | CN1CCN(CC1)CCCC2(C3=CC=CC=C3SCC4=CC=CC=C24)C#N.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O |
Product Overview
RefChem:1083309 (CAS 87997-52-2), with molecular formula C31H35N3O8S and molecular weight 609.21 g/mol. IUPAC: bis((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.
Chemical Property Profile of RefChem:1083309
Property Insights of RefChem:1083309
The XLogP value of 3.55318 indicates that RefChem:1083309 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 179.47 Ų indicates high polarity, suggesting RefChem:1083309 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1083309 has 4 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:1083309?
The CAS number of RefChem:1083309 is 87997-52-2.
What is the molecular formula of RefChem:1083309?
The molecular formula of RefChem:1083309 is C31H35N3O8S.
What is the molecular weight of RefChem:1083309?
The molecular weight of RefChem:1083309 is 609.21 g/mol.
Where can I buy RefChem:1083309?
You can request a quote for RefChem:1083309 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1083309?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1083309 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.