3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide
TL;DR: 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide (CAS 98996-36-2) is a chemical compound with molecular formula C9H11NO3 and molecular weight 181.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 1-oxidopyridin-1-ium-3-carboxylate
Also Known As: isopropyl nicotinate 1-oxide, propan-2-yl pyridine-3-carboxylate 1-oxide, propan-2-yl 1-oxidopyridin-1-ium-3-carboxylate, Propan-2-yl 1-oxidopyridine-5-carboxylate, methylethyl 1-hydroxypyridine-3-carboxylate
| Molecular Formula | C9H11NO3 |
|---|---|
| Molecular Weight | 181.07 g/mol |
| LogP | 0.8852 |
| Topological Polar Surface Area | 53.24 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.0739 |
| Heavy Atoms | 13 |
| Complexity | 309.48306 |
Chemical Identifiers
| CAS Number | 98996-36-2 |
|---|---|
| SMILES | CC(C)OC(=O)C1=C[N+](=CC=C1)[O-] |
Product Overview
3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide (CAS 98996-36-2), with molecular formula C9H11NO3 and molecular weight 181.07 g/mol. IUPAC: propan-2-yl 1-oxidopyridin-1-ium-3-carboxylate.
Chemical Property Profile of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide
Property Insights of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide
The XLogP value of 0.8852 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide. With a topological polar surface area (TPSA) of 53.24 Ų, 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide 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 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide?
The CAS number of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide is 98996-36-2.
What is the molecular formula of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide?
The molecular formula of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide is C9H11NO3.
What is the molecular weight of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide?
The molecular weight of 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide is 181.07 g/mol.
Where can I buy 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide?
You can request a quote for 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide?
Yes, KEHONG BIO provides custom synthesis services for 3-Pyridinecarboxylic acid, 1-methylethyl ester, 1-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.