3-Butanone,1-(2,3,6-trimethylphenyl)
TL;DR: 3-Butanone,1-(2,3,6-trimethylphenyl) (CAS 58722-20-6) is a chemical compound with molecular formula C20H24N2O2S and molecular weight 356.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
Also Known As: 3-Butanone,1-(2,3,6-trimethylphenyl), 1-(10,11-Dihydro-6-methoxydibenzo(b,f)thiepin-10-yl)-4-methylpiperazine 4-oxide dihydrate, 6-Methoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin N-oxide dihydrate, Piperazine, 1-(10,11-dihydro-6-methoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, 4-oxide, dihydrate, 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
| Molecular Formula | C20H24N2O2S |
|---|---|
| Molecular Weight | 356.16 g/mol |
| LogP | 3.7036 |
| Topological Polar Surface Area | 35.53 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 356.15585 |
| Heavy Atoms | 25 |
| Complexity | 768.0415 |
Chemical Identifiers
| CAS Number | 58722-20-6 |
|---|---|
| SMILES | C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4OC)[O-] |
Product Overview
3-Butanone,1-(2,3,6-trimethylphenyl) (CAS 58722-20-6), with molecular formula C20H24N2O2S and molecular weight 356.16 g/mol. IUPAC: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium.
Chemical Property Profile of 3-Butanone,1-(2,3,6-trimethylphenyl)
Property Insights of 3-Butanone,1-(2,3,6-trimethylphenyl)
The XLogP value of 3.7036 indicates that 3-Butanone,1-(2,3,6-trimethylphenyl) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.53 Ų, 3-Butanone,1-(2,3,6-trimethylphenyl) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butanone,1-(2,3,6-trimethylphenyl) has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Butanone,1-(2,3,6-trimethylphenyl)?
The CAS number of 3-Butanone,1-(2,3,6-trimethylphenyl) is 58722-20-6.
What is the molecular formula of 3-Butanone,1-(2,3,6-trimethylphenyl)?
The molecular formula of 3-Butanone,1-(2,3,6-trimethylphenyl) is C20H24N2O2S.
What is the molecular weight of 3-Butanone,1-(2,3,6-trimethylphenyl)?
The molecular weight of 3-Butanone,1-(2,3,6-trimethylphenyl) is 356.16 g/mol.
Where can I buy 3-Butanone,1-(2,3,6-trimethylphenyl)?
You can request a quote for 3-Butanone,1-(2,3,6-trimethylphenyl) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butanone,1-(2,3,6-trimethylphenyl)?
Yes, KEHONG BIO provides custom synthesis services for 3-Butanone,1-(2,3,6-trimethylphenyl) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.