RefChem:1078934
TL;DR: RefChem:1078934 (CAS 107788-09-0) is a chemical compound with molecular formula C23H22N2O6S and molecular weight 454.11984 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[[2-acetyloxy-5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-ethoxyphenyl]methylsulfanyl]benzoate
Also Known As: Benzoic acid, 2-(((2-(acetyloxy)-5-(3-amino-2-cyano-3-oxo-1-propenyl)-3-ethoxyphenyl)methyl)thio)-, methyl ester, Methyl 2-[[2-acetyloxy-5-[(E)-2-carbamoyl-2-cyano-ethenyl]-3-ethoxy-phenyl]methylsulfanyl]benzoate, methyl 2-[[2-acetyloxy-5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-ethoxyphenyl]methylsulfanyl]benzoate
Technical Specifications
| Molecular Formula | C23H22N2O6S |
| Molecular Weight | 454.11984 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 154.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 454.11984 Da |
| Heavy Atoms | 32 |
| Complexity | 761.0 |
| SMILES | CCOC1=CC(=CC(=C1OC(=O)C)CSC2=CC=CC=C2C(=O)OC)/C=C(\C#N)/C(=O)N |
| InChIKey | WFHFWTZUKCRFAP-CXUHLZMHSA-N |
Chemical Property Profile of RefChem:1078934
Property Insights of RefChem:1078934
The XLogP value of 3.1 indicates that RefChem:1078934 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 154.0 Ų indicates high polarity, suggesting RefChem:1078934 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1078934 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of RefChem:1078934?
The CAS number of RefChem:1078934 is 107788-09-0.
What is the molecular formula of RefChem:1078934?
The molecular formula of RefChem:1078934 is C23H22N2O6S.
What is the molecular weight of RefChem:1078934?
The molecular weight of RefChem:1078934 is 454.11984 g/mol.
Where can I buy RefChem:1078934?
You can request a quote for RefChem:1078934 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1078934?
Yes, CoreyChem provides custom synthesis services for RefChem:1078934 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.