ITA 477
TL;DR: ITA 477 (CAS 82058-44-4) is a chemical compound with molecular formula C34H29Cl4N3OS and molecular weight 667.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4,6,8-tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 477, 3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-ethyl-9-oxo-2,4,6,8-tetrakis(p-chlorophenyl)-, 2,4,6,8-tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, 2,4,6,8-Tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid, N-Ethyl-9-oxo-2,4,6,8-tetrakis(p-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
| Molecular Formula | C34H29Cl4N3OS |
|---|---|
| Molecular Weight | 667.08 g/mol |
| LogP | 9.1799 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 667.07855 |
| Heavy Atoms | 43 |
| Complexity | 1502.9796 |
Chemical Identifiers
| CAS Number | 82058-44-4 |
|---|---|
| SMILES | CCNC(=S)N1C(C2C(NC(C(C1C3=CC=C(C=C3)Cl)C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl |
Product Overview
ITA 477 (CAS 82058-44-4), with molecular formula C34H29Cl4N3OS and molecular weight 667.08 g/mol. IUPAC: 2,4,6,8-tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 477
Property Insights of ITA 477
The XLogP value of 9.1799 indicates that ITA 477 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.37 Ų, ITA 477 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ITA 477 has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ITA 477?
The CAS number of ITA 477 is 82058-44-4.
What is the molecular formula of ITA 477?
The molecular formula of ITA 477 is C34H29Cl4N3OS.
What is the molecular weight of ITA 477?
The molecular weight of ITA 477 is 667.08 g/mol.
Where can I buy ITA 477?
You can request a quote for ITA 477 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 477?
Yes, KEHONG BIO provides custom synthesis services for ITA 477 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.