BAS 04456440
TL;DR: BAS 04456440 (CAS 461439-58-7) is a chemical compound with molecular formula C21H18N2O4S and molecular weight 394.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
Also Known As: BAS 04456440, AP-853/41269904, 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate, 4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butynyl 4-methoxybenzoate, 4-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thio)but-2-yn-1-yl 4-methoxybenzoate
| Molecular Formula | C21H18N2O4S |
|---|---|
| Molecular Weight | 394.10 g/mol |
| LogP | 4.00612 |
| Topological Polar Surface Area | 74.45 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 394.09872 |
| Heavy Atoms | 28 |
| Complexity | 985.74023 |
Chemical Identifiers
| CAS Number | 461439-58-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)OC |
Product Overview
BAS 04456440 (CAS 461439-58-7), with molecular formula C21H18N2O4S and molecular weight 394.10 g/mol. IUPAC: 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate.
Chemical Property Profile of BAS 04456440
Property Insights of BAS 04456440
The XLogP value of 4.00612 indicates that BAS 04456440 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.45 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 04456440. Following Lipinski's Rule of Five, BAS 04456440 has 0 hydrogen bond donor(s) and 7 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 BAS 04456440?
The CAS number of BAS 04456440 is 461439-58-7.
What is the molecular formula of BAS 04456440?
The molecular formula of BAS 04456440 is C21H18N2O4S.
What is the molecular weight of BAS 04456440?
The molecular weight of BAS 04456440 is 394.10 g/mol.
Where can I buy BAS 04456440?
You can request a quote for BAS 04456440 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 04456440?
Yes, KEHONG BIO provides custom synthesis services for BAS 04456440 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.