Allyl 5-fluoronicotinate
TL;DR: Allyl 5-fluoronicotinate (CAS 54535-67-0) is a chemical compound with molecular formula C9H8FNO2 and molecular weight 181.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 5-fluoropyridine-3-carboxylate
Also Known As: Allyl 5-fluoronicotinate, 2-Propenyl 5-fluoro-3-pyridinecarboxylate, Nicotinic acid, 5-fluoro-, allyl ester, prop-2-enyl 5-fluoropyridine-3-carboxylate, nicotinic acid, 5-fluoro-, allyl ester(8ci)
| Molecular Formula | C9H8FNO2 |
|---|---|
| Molecular Weight | 181.05 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 39.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 181.05391 |
| Heavy Atoms | 13 |
| Complexity | 196.0 |
Chemical Identifiers
| CAS Number | 54535-67-0 |
|---|---|
| SMILES | C=CCOC(=O)C1=CC(=CN=C1)F |
| InChIKey | NPXGQTITDQSREJ-UHFFFAOYSA-N |
Product Overview
Allyl 5-fluoronicotinate (CAS 54535-67-0), with molecular formula C9H8FNO2 and molecular weight 181.05 g/mol. IUPAC: prop-2-enyl 5-fluoropyridine-3-carboxylate.
Chemical Property Profile of Allyl 5-fluoronicotinate
Property Insights of Allyl 5-fluoronicotinate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl 5-fluoronicotinate. With a topological polar surface area (TPSA) of 39.2 Ų, Allyl 5-fluoronicotinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 5-fluoronicotinate has 0 hydrogen bond donor(s) and 4 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 Allyl 5-fluoronicotinate?
The CAS number of Allyl 5-fluoronicotinate is 54535-67-0.
What is the molecular formula of Allyl 5-fluoronicotinate?
The molecular formula of Allyl 5-fluoronicotinate is C9H8FNO2.
What is the molecular weight of Allyl 5-fluoronicotinate?
The molecular weight of Allyl 5-fluoronicotinate is 181.05 g/mol.
Where can I buy Allyl 5-fluoronicotinate?
You can request a quote for Allyl 5-fluoronicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl 5-fluoronicotinate?
Yes, KEHONG BIO provides custom synthesis services for Allyl 5-fluoronicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.