BAS 00331453
TL;DR: BAS 00331453 (CAS 78431-57-9) is a chemical compound with molecular formula C22H28N2O2 and molecular weight 352.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]-5,5-dimethylcyclohex-2-en-1-one
Also Known As: BAS 00331453, BIM-0011863.P001, 3-((4-((5,5-DIMETHYL-3-OXOCYCLOHEX-1-ENYL)AMINO)PHENYL)AMINO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE, 3-({4-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}amino)-5,5-dimethylcyclohex-2-en-1-one, 3,3'-(1,4-phenylenebis(azanediyl))bis(5,5-dimethylcyclohex-2-enone)
| Molecular Formula | C22H28N2O2 |
|---|---|
| Molecular Weight | 352.22 g/mol |
| LogP | 5.0564 |
| Topological Polar Surface Area | 58.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 352.2151 |
| Heavy Atoms | 26 |
| Complexity | 715.86523 |
Chemical Identifiers
| CAS Number | 78431-57-9 |
|---|---|
| SMILES | CC1(CC(=CC(=O)C1)NC2=CC=C(C=C2)NC3=CC(=O)CC(C3)(C)C)C |
Product Overview
BAS 00331453 (CAS 78431-57-9), with molecular formula C22H28N2O2 and molecular weight 352.22 g/mol. IUPAC: 3-[4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]-5,5-dimethylcyclohex-2-en-1-one.
Chemical Property Profile of BAS 00331453
Property Insights of BAS 00331453
The XLogP value of 5.0564 indicates that BAS 00331453 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.2 Ų, BAS 00331453 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00331453 has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00331453?
The CAS number of BAS 00331453 is 78431-57-9.
What is the molecular formula of BAS 00331453?
The molecular formula of BAS 00331453 is C22H28N2O2.
What is the molecular weight of BAS 00331453?
The molecular weight of BAS 00331453 is 352.22 g/mol.
Where can I buy BAS 00331453?
You can request a quote for BAS 00331453 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00331453?
Yes, KEHONG BIO provides custom synthesis services for BAS 00331453 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.