Mandelonitrile benzoate
TL;DR: Mandelonitrile benzoate (CAS 4242-46-0) is a chemical compound with molecular formula C15H11NO2 and molecular weight 237.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano(phenyl)methyl] benzoate
Also Known As: Mandelonitrile benzoate, alpha-Cyanobenzyl benzoate, [cyano(phenyl)methyl] benzoate, A-cyanobenzyl benzoate, .alpha.-Cyanobenzyl benzoate
| Molecular Formula | C15H11NO2 |
|---|---|
| Molecular Weight | 237.08 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 237.07898 |
| Heavy Atoms | 18 |
| Complexity | 319.0 |
Chemical Identifiers
| CAS Number | 4242-46-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C#N)OC(=O)C2=CC=CC=C2 |
| InChIKey | AXAACNNFMJZAGJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Mandelonitrile benzoate (CAS 4242-46-0), with molecular formula C15H11NO2 and molecular weight 237.08 g/mol. IUPAC: [cyano(phenyl)methyl] benzoate.
Chemical Property Profile of Mandelonitrile benzoate
Property Insights of Mandelonitrile benzoate
The XLogP value of 3.3 indicates that Mandelonitrile benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Mandelonitrile benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Mandelonitrile benzoate has 0 hydrogen bond donor(s) and 3 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 Mandelonitrile benzoate?
The CAS number of Mandelonitrile benzoate is 4242-46-0.
What is the molecular formula of Mandelonitrile benzoate?
The molecular formula of Mandelonitrile benzoate is C15H11NO2.
What is the molecular weight of Mandelonitrile benzoate?
The molecular weight of Mandelonitrile benzoate is 237.08 g/mol.
Where can I buy Mandelonitrile benzoate?
You can request a quote for Mandelonitrile benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mandelonitrile benzoate?
Yes, KEHONG BIO provides custom synthesis services for Mandelonitrile benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.