TL;DR: o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- (CAS 96004-78-3) is a chemical compound with molecular formula C26H37NO7 and molecular weight 475.257 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-[1-(3,4-dihydroxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate
Also Known As: 1,2-Benzenediol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)-, o-CATECHOL, 4-(2-(N-PROPYL-N-(4-(3,4,5-TRIMETHOXYBENZOYLOXY)BUTYL)AMINO)PROPYL)-, 4-(2-(N-Propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)-o-catechol, 4-{[1-(3,4-Dihydroxyphenyl)propan-2-yl](propyl)amino}butyl 3,4,5-trimethoxybenzoate, 4-[1-(3,4-dihydroxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate
| Molecular Formula | C26H37NO7 |
| Molecular Weight | 475.257 g/mol |
| XLogP | 5.0 |
| Topological Polar Surface Area (TPSA) | 97.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Exact Mass | 475.257 Da |
| Heavy Atoms | 34 |
| Complexity | 563.0 |
| SMILES | CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O |
| InChIKey | MTEKJUQZXSIOQR-UHFFFAOYSA-N |
The XLogP value of 5.0 indicates that o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)-. Following Lipinski's Rule of Five, o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- is 96004-78-3.
The molecular formula of o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- is C26H37NO7.
The molecular weight of o-Catechol, 4-(2-(N-propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)- is 475.257 g/mol.
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