ITA 472
TL;DR: ITA 472 (CAS 82058-40-0) is a chemical compound with molecular formula C38H41N3O5S and molecular weight 651.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 472, 3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-ethyl-9-oxo-2,4,6,8-tetrakis(p-methoxyphenyl)-, N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide, N-Ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid, N-Ethyl-9-oxo-2,4,6,8-tetrakis(p-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
| Molecular Formula | C38H41N3O5S |
|---|---|
| Molecular Weight | 651.28 g/mol |
| LogP | 6.6007 |
| Topological Polar Surface Area | 81.29 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 651.2767 |
| Heavy Atoms | 47 |
| Complexity | 1563.9261 |
Chemical Identifiers
| CAS Number | 82058-40-0 |
|---|---|
| SMILES | CCNC(=S)N1C(C2C(NC(C(C1C3=CC=C(C=C3)OC)C2=O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC |
Product Overview
ITA 472 (CAS 82058-40-0), with molecular formula C38H41N3O5S and molecular weight 651.28 g/mol. IUPAC: N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
Chemical Property Profile of ITA 472
Property Insights of ITA 472
The XLogP value of 6.6007 indicates that ITA 472 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.29 Ų falls within the moderate polarity range, balancing permeability and solubility for ITA 472. Following Lipinski's Rule of Five, ITA 472 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ITA 472?
The CAS number of ITA 472 is 82058-40-0.
What is the molecular formula of ITA 472?
The molecular formula of ITA 472 is C38H41N3O5S.
What is the molecular weight of ITA 472?
The molecular weight of ITA 472 is 651.28 g/mol.
Where can I buy ITA 472?
You can request a quote for ITA 472 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ITA 472?
Yes, KEHONG BIO provides custom synthesis services for ITA 472 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.