nicotine N-oxide
TL;DR: nicotine N-oxide (CAS 5453-21-4) is a chemical compound with molecular formula C10H14N2O and molecular weight 178.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxidopyridin-1-ium
Also Known As: Nicotine N-oxide, Nicotine-N-oxide, Nikotin-N-oxyd, Nicotine 1-N-oxide, (2'S)-NICOTINE 1-OXIDE
| Molecular Formula | C10H14N2O |
|---|---|
| Molecular Weight | 178.11 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 28.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.11061 |
| Heavy Atoms | 13 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 5453-21-4 |
|---|---|
| SMILES | CN1CCC[C@H]1C2=C[N+](=CC=C2)[O-] |
| InChIKey | YHXKVHQFWVYXIC-JTQLQIEISA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
nicotine N-oxide (CAS 5453-21-4), with molecular formula C10H14N2O and molecular weight 178.11 g/mol. IUPAC: 3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxidopyridin-1-ium.
Chemical Property Profile of nicotine N-oxide
Property Insights of nicotine N-oxide
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for nicotine N-oxide. With a topological polar surface area (TPSA) of 28.7 Ų, nicotine N-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, nicotine N-oxide has 0 hydrogen bond donor(s) and 2 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 nicotine N-oxide?
The CAS number of nicotine N-oxide is 5453-21-4.
What is the molecular formula of nicotine N-oxide?
The molecular formula of nicotine N-oxide is C10H14N2O.
What is the molecular weight of nicotine N-oxide?
The molecular weight of nicotine N-oxide is 178.11 g/mol.
Where can I buy nicotine N-oxide?
You can request a quote for nicotine N-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for nicotine N-oxide?
Yes, KEHONG BIO provides custom synthesis services for nicotine N-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.