ITA 440
TL;DR: ITA 440 (CAS 82058-37-5) is a chemical compound with molecular formula C36H35N3OS and molecular weight 557.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-9-oxo-2,4,6,8-tetraphenyl-N-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 440, N-Allyl-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-allyl-5-methyl-9-oxo-2,4,6,8-tetraphenyl-, 1-methyl-9-oxo-2,4,6,8-tetraphenyl-N-(prop-2-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, 1-Methyl-9-oxo-2,4,6,8-tetraphenyl-N-(prop-2-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid
| Molecular Formula | C36H35N3OS |
|---|---|
| Molecular Weight | 557.25 g/mol |
| LogP | 7.1225 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 557.25006 |
| Heavy Atoms | 41 |
| Complexity | 1511.9927 |
Chemical Identifiers
| CAS Number | 82058-37-5 |
|---|---|
| SMILES | CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=S)NCC=C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 |
Product Overview
ITA 440 (CAS 82058-37-5), with molecular formula C36H35N3OS and molecular weight 557.25 g/mol. IUPAC: 1-methyl-9-oxo-2,4,6,8-tetraphenyl-N-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 440
Property Insights of ITA 440
The XLogP value of 7.1225 indicates that ITA 440 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 440 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ITA 440 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 440?
The CAS number of ITA 440 is 82058-37-5.
What is the molecular formula of ITA 440?
The molecular formula of ITA 440 is C36H35N3OS.
What is the molecular weight of ITA 440?
The molecular weight of ITA 440 is 557.25 g/mol.
Where can I buy ITA 440?
You can request a quote for ITA 440 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 440?
Yes, KEHONG BIO provides custom synthesis services for ITA 440 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.