ITA 438
TL;DR: ITA 438 (CAS 82058-35-3) is a chemical compound with molecular formula C39H35N3OS and molecular weight 593.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 438, N-Benzyl-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-9-oxo-2,4,6,8-tetraphenyl-, N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, N-Benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid
| Molecular Formula | C39H35N3OS |
|---|---|
| Molecular Weight | 593.25 g/mol |
| LogP | 7.7466 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 593.25006 |
| Heavy Atoms | 44 |
| Complexity | 1600.838 |
Chemical Identifiers
| CAS Number | 82058-35-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC(=S)N2C(C3C(NC(C(C2C4=CC=CC=C4)C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7 |
Product Overview
ITA 438 (CAS 82058-35-3), with molecular formula C39H35N3OS and molecular weight 593.25 g/mol. IUPAC: N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 438
Property Insights of ITA 438
The XLogP value of 7.7466 indicates that ITA 438 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 438 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ITA 438 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 438?
The CAS number of ITA 438 is 82058-35-3.
What is the molecular formula of ITA 438?
The molecular formula of ITA 438 is C39H35N3OS.
What is the molecular weight of ITA 438?
The molecular weight of ITA 438 is 593.25 g/mol.
Where can I buy ITA 438?
You can request a quote for ITA 438 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 438?
Yes, KEHONG BIO provides custom synthesis services for ITA 438 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.