RefChem:371887
TL;DR: RefChem:371887 (CAS 64695-19-8) is a chemical compound with molecular formula C21H29N3O8S3 and molecular weight 547.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
Also Known As: 10-(4-Methylpiperazino)-2-nitro-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate, Piperazine, 1-(10,11-dihydro-2-nitrodibenzo(b,f)thiepin-10-yl)-4-methyl-, dimethanesulfonate, Methanesulfonic acid--1-methyl-4-(2-nitro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine (2/1), methanesulfonic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine, RefChem:371887
| Molecular Formula | C21H29N3O8S3 |
|---|---|
| Molecular Weight | 547.11 g/mol |
| LogP | 2.5986 |
| Topological Polar Surface Area | 158.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Exact Mass | 547.1117 |
| Heavy Atoms | 35 |
| Complexity | 1198.2112 |
Chemical Identifiers
| CAS Number | 64695-19-8 |
|---|---|
| SMILES | CN1CCN(CC1)C2CC3=C(C=CC(=C3)[N+](=O)[O-])SC4=CC=CC=C24.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
RefChem:371887 (CAS 64695-19-8), with molecular formula C21H29N3O8S3 and molecular weight 547.11 g/mol. IUPAC: methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
Chemical Property Profile of RefChem:371887
Property Insights of RefChem:371887
The XLogP value of 2.5986 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:371887. The TPSA of 158.36 Ų indicates high polarity, suggesting RefChem:371887 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:371887 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:371887?
The CAS number of RefChem:371887 is 64695-19-8.
What is the molecular formula of RefChem:371887?
The molecular formula of RefChem:371887 is C21H29N3O8S3.
What is the molecular weight of RefChem:371887?
The molecular weight of RefChem:371887 is 547.11 g/mol.
Where can I buy RefChem:371887?
You can request a quote for RefChem:371887 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:371887?
Yes, KEHONG BIO provides custom synthesis services for RefChem:371887 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.