alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate
TL;DR: alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate (CAS 76741-89-4) is a chemical compound with molecular formula C29H33NO7S and molecular weight 539.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
Also Known As: alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate, alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(p-toluate)methanesulfonate, Benzoic acid, 4-methyl-, 4-(2-((1,1-dimethylethyl)amino)-1-((methylsulfonyl)oxy)ethyl)-1,2-phenylene ester, 4-{2-(tert-Butylamino)-1-[(methanesulfonyl)oxy]ethyl}-1,2-phenylene bis(4-methylbenzoate), 4-{2-(tert-butylamino)-1-[(methylsulfonyl)oxy]ethyl}benzene-1,2-diyl bis(4-methylbenzoate)
| Molecular Formula | C29H33NO7S |
|---|---|
| Molecular Weight | 539.20 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 539.19775 |
| Heavy Atoms | 38 |
| Complexity | 878.0 |
Chemical Identifiers
| CAS Number | 76741-89-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)OS(=O)(=O)C)OC(=O)C3=CC=C(C=C3)C |
| InChIKey | RQLSEYZHOFCKJH-UHFFFAOYSA-N |
Product Overview
alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate (CAS 76741-89-4), with molecular formula C29H33NO7S and molecular weight 539.20 g/mol. IUPAC: [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
Chemical Property Profile of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate
Property Insights of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate
The XLogP value of 5.3 indicates that alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate. Following Lipinski's Rule of Five, alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate?
The CAS number of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate is 76741-89-4.
What is the molecular formula of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate?
The molecular formula of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate is C29H33NO7S.
What is the molecular weight of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate?
The molecular weight of alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate is 539.20 g/mol.
Where can I buy alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate?
You can request a quote for alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for alpha-((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol-3,4-di(4-toluate)methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.