RefChem:1095952
TL;DR: RefChem:1095952 (CAS 16174-79-1) is a chemical compound with molecular formula C31H38N2O8S and molecular weight 598.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Also Known As: C23H30N2S.2C4H4O4.1/2H2O, Piperazine, 1-(8-tert-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate, hydrate (2:4:1), C23-H30-N2-S.2C4-H4-O4.1/2H2-O, Dibenzo(b,f)thiepin, 8-tert-butyl-10,11-dihydro-10-(4-methylpiperazino)-, hydrogen maleate, (E)-but-2-enedioic acid; 1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
| Molecular Formula | C31H38N2O8S |
|---|---|
| Molecular Weight | 598.23 g/mol |
| LogP | 4.4035 |
| Topological Polar Surface Area | 155.68 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 598.23486 |
| Heavy Atoms | 42 |
| Complexity | 1258.4559 |
Chemical Identifiers
| CAS Number | 16174-79-1 |
|---|---|
| SMILES | CC(C1=CC2=C(SC3=CC=CC=C3CC2N4CCN(CC4)C)C=C1)(C)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095952 (CAS 16174-79-1), with molecular formula C31H38N2O8S and molecular weight 598.23 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Chemical Property Profile of RefChem:1095952
Property Insights of RefChem:1095952
The XLogP value of 4.4035 indicates that RefChem:1095952 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.68 Ų indicates high polarity, suggesting RefChem:1095952 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095952 has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095952?
The CAS number of RefChem:1095952 is 16174-79-1.
What is the molecular formula of RefChem:1095952?
The molecular formula of RefChem:1095952 is C31H38N2O8S.
What is the molecular weight of RefChem:1095952?
The molecular weight of RefChem:1095952 is 598.23 g/mol.
Where can I buy RefChem:1095952?
You can request a quote for RefChem:1095952 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095952?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095952 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.