C26H34N2OS.2CH4O3S.1/2H2O
TL;DR: C26H34N2OS.2CH4O3S.1/2H2O (CAS 54997-77-2) is a chemical compound with molecular formula C28H42N2O7S3 and molecular weight 614.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
Also Known As: C26H34N2OS.2CH4O3S.1/2H2O, C26-H34-N2-O-S.2C-H4-O3-S.1/2H2-O, 1-Piperazinepropanol, 4-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:4:1), 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid, Methanesulfonic acid--3-[4-(8-cyclopentyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]propan-1-ol (2/1)
| Molecular Formula | C28H42N2O7S3 |
|---|---|
| Molecular Weight | 614.22 g/mol |
| LogP | 4.1006 |
| Topological Polar Surface Area | 135.45 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 614.2154 |
| Heavy Atoms | 40 |
| Complexity | 1258.9332 |
Chemical Identifiers
| CAS Number | 54997-77-2 |
|---|---|
| SMILES | CS(=O)(=O)O.CS(=O)(=O)O.C1CCC(C1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)CCCO |
Product Overview
C26H34N2OS.2CH4O3S.1/2H2O (CAS 54997-77-2), with molecular formula C28H42N2O7S3 and molecular weight 614.22 g/mol. IUPAC: 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.
Chemical Property Profile of C26H34N2OS.2CH4O3S.1/2H2O
Property Insights of C26H34N2OS.2CH4O3S.1/2H2O
The XLogP value of 4.1006 indicates that C26H34N2OS.2CH4O3S.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 135.45 Ų falls within the moderate polarity range, balancing permeability and solubility for C26H34N2OS.2CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C26H34N2OS.2CH4O3S.1/2H2O 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 C26H34N2OS.2CH4O3S.1/2H2O?
The CAS number of C26H34N2OS.2CH4O3S.1/2H2O is 54997-77-2.
What is the molecular formula of C26H34N2OS.2CH4O3S.1/2H2O?
The molecular formula of C26H34N2OS.2CH4O3S.1/2H2O is C28H42N2O7S3.
What is the molecular weight of C26H34N2OS.2CH4O3S.1/2H2O?
The molecular weight of C26H34N2OS.2CH4O3S.1/2H2O is 614.22 g/mol.
Where can I buy C26H34N2OS.2CH4O3S.1/2H2O?
You can request a quote for C26H34N2OS.2CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C26H34N2OS.2CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C26H34N2OS.2CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.