Isoamyl mandelate
TL;DR: Isoamyl mandelate (CAS 5421-04-5) is a chemical compound with molecular formula C13H18O3 and molecular weight 222.1256 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-methylbutyl 2-hydroxy-2-phenylacetate
Also Known As: Isoamyl mandelate, Spasmostenyl, Vermiparin, Mandaverm, Atractyl
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.1256 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 222.1256 Da |
| Heavy Atoms | 16 |
| Complexity | 207.0 |
| SMILES | CC(C)CCOC(=O)C(C1=CC=CC=C1)O |
| InChIKey | KQQXUARABJGCMS-UHFFFAOYSA-N |
Chemical Property Profile of Isoamyl mandelate
Property Insights of Isoamyl mandelate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoamyl mandelate. With a topological polar surface area (TPSA) of 46.5 Ų, Isoamyl mandelate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoamyl mandelate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Isoamyl mandelate?
The CAS number of Isoamyl mandelate is 5421-04-5.
What is the molecular formula of Isoamyl mandelate?
The molecular formula of Isoamyl mandelate is C13H18O3.
What is the molecular weight of Isoamyl mandelate?
The molecular weight of Isoamyl mandelate is 222.1256 g/mol.
Where can I buy Isoamyl mandelate?
You can request a quote for Isoamyl mandelate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isoamyl mandelate?
Yes, CoreyChem provides custom synthesis services for Isoamyl mandelate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.