Benzyl Nicotinate
TL;DR: Benzyl Nicotinate (CAS 94-44-0) is a chemical compound with molecular formula C13H11NO2 and molecular weight 213.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl pyridine-3-carboxylate
Also Known As: Benzyl nicotinate, Nicotinic acid benzyl ester, Rubriment, Pycaril, Pykaryl
| Molecular Formula | C13H11NO2 |
|---|---|
| Molecular Weight | 213.08 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 39.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 213.07898 |
| Heavy Atoms | 16 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 94-44-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2 |
| InChIKey | KVYGGMBOZFWZBQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl Nicotinate (CAS 94-44-0), with molecular formula C13H11NO2 and molecular weight 213.08 g/mol. IUPAC: benzyl pyridine-3-carboxylate.
Chemical Property Profile of Benzyl Nicotinate
Property Insights of Benzyl Nicotinate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl Nicotinate. With a topological polar surface area (TPSA) of 39.2 Ų, Benzyl Nicotinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl Nicotinate 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 Benzyl Nicotinate?
The CAS number of Benzyl Nicotinate is 94-44-0.
What is the molecular formula of Benzyl Nicotinate?
The molecular formula of Benzyl Nicotinate is C13H11NO2.
What is the molecular weight of Benzyl Nicotinate?
The molecular weight of Benzyl Nicotinate is 213.08 g/mol.
Where can I buy Benzyl Nicotinate?
You can request a quote for Benzyl Nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl Nicotinate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl Nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.