![3-Nitrobenzo[b][1]benzothiepine structure](/static/products/209/20904-41-0.png)
3-Nitrobenzo[b][1]benzothiepine
TL;DR: 3-Nitrobenzo[b][1]benzothiepine (CAS 20904-41-0) is a chemical compound with molecular formula C14H9NO2S and molecular weight 255.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitrobenzo[b][1]benzothiepine
Also Known As: 2-nitrodibenzo[b,f]thiepine, 3-nitrobenzo[b][1]benzothiepine, AE-641/30101012
| Molecular Formula | C14H9NO2S |
|---|---|
| Molecular Weight | 255.04 g/mol |
| LogP | 4.2298 |
| Topological Polar Surface Area | 43.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 255.0354 |
| Heavy Atoms | 18 |
| Complexity | 664.5936 |
Chemical Identifiers
| CAS Number | 20904-41-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=CC3=C(S2)C=CC(=C3)[N+](=O)[O-] |
Product Overview
3-Nitrobenzo[b][1]benzothiepine (CAS 20904-41-0), with molecular formula C14H9NO2S and molecular weight 255.04 g/mol. IUPAC: 3-nitrobenzo[b][1]benzothiepine.
Chemical Property Profile of 3-Nitrobenzo[b][1]benzothiepine
Property Insights of 3-Nitrobenzo[b][1]benzothiepine
The XLogP value of 4.2298 indicates that 3-Nitrobenzo[b][1]benzothiepine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.14 Ų, 3-Nitrobenzo[b][1]benzothiepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Nitrobenzo[b][1]benzothiepine has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Nitrobenzo[b][1]benzothiepine?
The CAS number of 3-Nitrobenzo[b][1]benzothiepine is 20904-41-0.
What is the molecular formula of 3-Nitrobenzo[b][1]benzothiepine?
The molecular formula of 3-Nitrobenzo[b][1]benzothiepine is C14H9NO2S.
What is the molecular weight of 3-Nitrobenzo[b][1]benzothiepine?
The molecular weight of 3-Nitrobenzo[b][1]benzothiepine is 255.04 g/mol.
Where can I buy 3-Nitrobenzo[b][1]benzothiepine?
You can request a quote for 3-Nitrobenzo[b][1]benzothiepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzo[b][1]benzothiepine?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzo[b][1]benzothiepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.