ITA 441
TL;DR: ITA 441 (CAS 82058-38-6) is a chemical compound with molecular formula C40H37N3OS and molecular weight 607.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-benzyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 441, N-Benzyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo(3.3.1)nonane-3-thiocarboxamide, 3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-benzyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-, N-benzyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, N-benzyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
| Molecular Formula | C40H37N3OS |
|---|---|
| Molecular Weight | 607.27 g/mol |
| LogP | 8.1367 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 607.26575 |
| Heavy Atoms | 45 |
| Complexity | 1750.8829 |
Chemical Identifiers
| CAS Number | 82058-38-6 |
|---|---|
| SMILES | CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=S)NCC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7 |
Product Overview
ITA 441 (CAS 82058-38-6), with molecular formula C40H37N3OS and molecular weight 607.27 g/mol. IUPAC: N-benzyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 441
Property Insights of ITA 441
The XLogP value of 8.1367 indicates that ITA 441 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 441 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ITA 441 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 441?
The CAS number of ITA 441 is 82058-38-6.
What is the molecular formula of ITA 441?
The molecular formula of ITA 441 is C40H37N3OS.
What is the molecular weight of ITA 441?
The molecular weight of ITA 441 is 607.27 g/mol.
Where can I buy ITA 441?
You can request a quote for ITA 441 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 441?
Yes, KEHONG BIO provides custom synthesis services for ITA 441 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.