Benzyl Nicotinate
TL;DR: Benzyl Nicotinate (CAS 94-44-0) is a chemical compound with molecular formula C13H11NO2 and molecular weight 213.07898 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl pyridine-3-carboxylate
Also Known As: Benzyl nicotinate, Nicotinic acid benzyl ester, Rubriment, Pycaril, Pykaryl
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H11NO2 |
| Molecular Weight | 213.07898 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 39.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 213.07898 Da |
| Heavy Atoms | 16 |
| Complexity | 224.0 |
| SMILES | C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2 |
| InChIKey | KVYGGMBOZFWZBQ-UHFFFAOYSA-N |
Product Description
Applications: Benzyl Nicotinate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A pharmaceutical intermediate supplied by CoreyChem, Benzyl Nicotinate (CAS 94-44-0) has the molecular formula C13H11NO2 and a molecular weight of 213.08 g/mol. Synonyms include Benzyl nicotinate and Nicotinic acid benzyl ester.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 213.07898 g/mol.
What are the applications of Benzyl Nicotinate?
Benzyl Nicotinate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Benzyl Nicotinate?
You can request a quote for Benzyl Nicotinate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl Nicotinate?
Yes, CoreyChem provides custom synthesis services for Benzyl Nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.