异烟酸苯酯
TL;DR: 异烟酸苯酯 (CAS 85187-33-3) is a chemical compound with molecular formula C12H9NO2 and molecular weight 199.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异烟酸苯酯
phenyl pyridine-4-carboxylate
Also Known As: Phenyl isonicotinate, Isonicotinic acid phenyl ester, phenyl pyridine-4-carboxylate, phenylisonicotinate, Phenyl=isonicotinate
| Molecular Formula | C12H9NO2 |
|---|---|
| Molecular Weight | 199.06 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 39.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 199.06332 |
| Heavy Atoms | 15 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 85187-33-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)OC(=O)C2=CC=NC=C2 |
| InChIKey | RGQQGHGIUCRECH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异烟酸苯酯 (CAS 85187-33-3), with molecular formula C12H9NO2 and molecular weight 199.06 g/mol. IUPAC: phenyl pyridine-4-carboxylate.
Chemical Property Profile of 异烟酸苯酯
Property Insights of 异烟酸苯酯
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异烟酸苯酯. With a topological polar surface area (TPSA) of 39.2 Ų, 异烟酸苯酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异烟酸苯酯 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 异烟酸苯酯?
The CAS number of 异烟酸苯酯 is 85187-33-3.
What is the molecular formula of 异烟酸苯酯?
The molecular formula of 异烟酸苯酯 is C12H9NO2.
What is the molecular weight of 异烟酸苯酯?
The molecular weight of 异烟酸苯酯 is 199.06 g/mol.
Where can I buy 异烟酸苯酯?
You can request a quote for 异烟酸苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异烟酸苯酯?
Yes, KEHONG BIO provides custom synthesis services for 异烟酸苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.