苯甲基酯
TL;DR: 苯甲基酯 (CAS 831217-40-4) is a chemical compound with molecular formula C54H66N4O10 and molecular weight 930.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯甲基酯
benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
Also Known As: phenylmethyl ester, mal3-101, UPCMLD00WMAL3-101, CMLD4_000118, UPCMLD00WMAL3-101:002
| Molecular Formula | C54H66N4O10 |
|---|---|
| Molecular Weight | 930.48 g/mol |
| LogP | 9.4026 |
| Topological Polar Surface Area | 169.88 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 26 |
| Exact Mass | 930.4779 |
| Heavy Atoms | 68 |
| Complexity | 2334.7666 |
Chemical Identifiers
| CAS Number | 831217-40-4 |
|---|---|
| SMILES | CCCCCCN(C(C1=CC(=C(C=C1)OCC(=O)OC)C(=O)OC)C(=O)NCCCC)C(=O)CCCCCN2C(=C(C(NC2=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)C |
Product Overview
苯甲基酯 (CAS 831217-40-4), with molecular formula C54H66N4O10 and molecular weight 930.48 g/mol. IUPAC: benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
Chemical Property Profile of 苯甲基酯
Property Insights of 苯甲基酯
The XLogP value of 9.4026 indicates that 苯甲基酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 169.88 Ų indicates high polarity, suggesting 苯甲基酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 苯甲基酯 has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 苯甲基酯?
The CAS number of 苯甲基酯 is 831217-40-4.
What is the molecular formula of 苯甲基酯?
The molecular formula of 苯甲基酯 is C54H66N4O10.
What is the molecular weight of 苯甲基酯?
The molecular weight of 苯甲基酯 is 930.48 g/mol.
Where can I buy 苯甲基酯?
You can request a quote for 苯甲基酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯甲基酯?
Yes, KEHONG BIO provides custom synthesis services for 苯甲基酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.