β-氧代-3-吡啶丙酸甲酯
TL;DR: β-氧代-3-吡啶丙酸甲酯 (CAS 54950-20-8) is a chemical compound with molecular formula C9H9NO3 and molecular weight 179.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
β-氧代-3-吡啶丙酸甲酯
methyl 3-oxo-3-pyridin-3-ylpropanoate
Also Known As: Methyl nicotinoylacetate, methyl 3-oxo-3-(pyridin-3-yl)propanoate, MethylNicotinoylacetate, methyl 3-oxo-3-pyridin-3-ylpropanoate, Methyl (3-pyridinecarbonyl)acetate
| Molecular Formula | C9H9NO3 |
|---|---|
| Molecular Weight | 179.06 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 56.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 179.05824 |
| Heavy Atoms | 13 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 54950-20-8 |
|---|---|
| SMILES | COC(=O)CC(=O)C1=CN=CC=C1 |
| InChIKey | JUQKVXRLRKKRPL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
β-氧代-3-吡啶丙酸甲酯 (CAS 54950-20-8), with molecular formula C9H9NO3 and molecular weight 179.06 g/mol. IUPAC: methyl 3-oxo-3-pyridin-3-ylpropanoate.
Chemical Property Profile of β-氧代-3-吡啶丙酸甲酯
Property Insights of β-氧代-3-吡啶丙酸甲酯
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for β-氧代-3-吡啶丙酸甲酯. With a topological polar surface area (TPSA) of 56.3 Ų, β-氧代-3-吡啶丙酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, β-氧代-3-吡啶丙酸甲酯 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 β-氧代-3-吡啶丙酸甲酯?
The CAS number of β-氧代-3-吡啶丙酸甲酯 is 54950-20-8.
What is the molecular formula of β-氧代-3-吡啶丙酸甲酯?
The molecular formula of β-氧代-3-吡啶丙酸甲酯 is C9H9NO3.
What is the molecular weight of β-氧代-3-吡啶丙酸甲酯?
The molecular weight of β-氧代-3-吡啶丙酸甲酯 is 179.06 g/mol.
Where can I buy β-氧代-3-吡啶丙酸甲酯?
You can request a quote for β-氧代-3-吡啶丙酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for β-氧代-3-吡啶丙酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for β-氧代-3-吡啶丙酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.