ITA 439
TL;DR: ITA 439 (CAS 82058-36-4) is a chemical compound with molecular formula C35H35N3OS and molecular weight 545.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-ethyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 439, N-Ethyl-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-ethyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-, N-ethyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, N-ethyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
| Molecular Formula | C35H35N3OS |
|---|---|
| Molecular Weight | 545.25 g/mol |
| LogP | 6.9564 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 545.25006 |
| Heavy Atoms | 40 |
| Complexity | 1464.0361 |
Chemical Identifiers
| CAS Number | 82058-36-4 |
|---|---|
| SMILES | CCNC(=S)N1C(C2C(NC(C(C1C3=CC=CC=C3)(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 |
Product Overview
ITA 439 (CAS 82058-36-4), with molecular formula C35H35N3OS and molecular weight 545.25 g/mol. IUPAC: N-ethyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 439
Property Insights of ITA 439
The XLogP value of 6.9564 indicates that ITA 439 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 439 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ITA 439 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 439?
The CAS number of ITA 439 is 82058-36-4.
What is the molecular formula of ITA 439?
The molecular formula of ITA 439 is C35H35N3OS.
What is the molecular weight of ITA 439?
The molecular weight of ITA 439 is 545.25 g/mol.
Where can I buy ITA 439?
You can request a quote for ITA 439 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 439?
Yes, KEHONG BIO provides custom synthesis services for ITA 439 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.