RefChem:337187
TL;DR: RefChem:337187 (CAS 55301-84-3) is a chemical compound with molecular formula C22H31N3O7S3 and molecular weight 545.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide
Also Known As: Dibenzo(b,f)thiepin-2-carboxamide, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:2:2), Methanesulfonic acid;6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-8-carboxamide, DIBENZO(b,f)THIEPIN-2-CARBOXAMIDE, 10,11-DIHYDRO-11-(4-METHYL-1-PIPERAZINYL)-, M, 11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carboximidic acid--methanesulfonic acid (1/2), methanesulfonic acid; 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide
| Molecular Formula | C22H31N3O7S3 |
|---|---|
| Molecular Weight | 545.13 g/mol |
| LogP | 1.79 |
| Topological Polar Surface Area | 200.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 2 |
| Exact Mass | 545.1324 |
| Heavy Atoms | 35 |
| Complexity | 572.0 |
Chemical Identifiers
| CAS Number | 55301-84-3 |
|---|---|
| SMILES | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N.CS(=O)(=O)O.CS(=O)(=O)O |
| InChIKey | ZESHHGKIBXVEJL-UHFFFAOYSA-N |
Product Overview
RefChem:337187 (CAS 55301-84-3), with molecular formula C22H31N3O7S3 and molecular weight 545.13 g/mol. IUPAC: methanesulfonic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide.
Chemical Property Profile of RefChem:337187
Property Insights of RefChem:337187
The XLogP value of 1.79 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:337187. The TPSA of 200.0 Ų indicates high polarity, suggesting RefChem:337187 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:337187 has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:337187?
The CAS number of RefChem:337187 is 55301-84-3.
What is the molecular formula of RefChem:337187?
The molecular formula of RefChem:337187 is C22H31N3O7S3.
What is the molecular weight of RefChem:337187?
The molecular weight of RefChem:337187 is 545.13 g/mol.
Where can I buy RefChem:337187?
You can request a quote for RefChem:337187 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:337187?
Yes, KEHONG BIO provides custom synthesis services for RefChem:337187 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.