Diethyl (3-pyridylmethyl)malonate
TL;DR: Diethyl (3-pyridylmethyl)malonate (CAS 57477-12-0) is a chemical compound with molecular formula C13H17NO4 and molecular weight 251.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(pyridin-3-ylmethyl)propanedioate
Also Known As: Diethyl (3-pyridylmethyl)malonate, diethyl 3-picolylmalonate, diethyl 2-(pyridin-3-ylmethyl)propanedioate, diethyl(pyridin-3-ylmethyl)malonate, diethyl 2-(pyridin-3-ylmethyl)malonate
| Molecular Formula | C13H17NO4 |
|---|---|
| Molecular Weight | 251.12 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 65.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 251.11575 |
| Heavy Atoms | 18 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 57477-12-0 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CN=CC=C1)C(=O)OCC |
| InChIKey | GBCNXGKAGMMHMV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl (3-pyridylmethyl)malonate (CAS 57477-12-0), with molecular formula C13H17NO4 and molecular weight 251.12 g/mol. IUPAC: diethyl 2-(pyridin-3-ylmethyl)propanedioate.
Chemical Property Profile of Diethyl (3-pyridylmethyl)malonate
Property Insights of Diethyl (3-pyridylmethyl)malonate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl (3-pyridylmethyl)malonate. The TPSA of 65.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl (3-pyridylmethyl)malonate. Following Lipinski's Rule of Five, Diethyl (3-pyridylmethyl)malonate has 0 hydrogen bond donor(s) and 5 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 Diethyl (3-pyridylmethyl)malonate?
The CAS number of Diethyl (3-pyridylmethyl)malonate is 57477-12-0.
What is the molecular formula of Diethyl (3-pyridylmethyl)malonate?
The molecular formula of Diethyl (3-pyridylmethyl)malonate is C13H17NO4.
What is the molecular weight of Diethyl (3-pyridylmethyl)malonate?
The molecular weight of Diethyl (3-pyridylmethyl)malonate is 251.12 g/mol.
Where can I buy Diethyl (3-pyridylmethyl)malonate?
You can request a quote for Diethyl (3-pyridylmethyl)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl (3-pyridylmethyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl (3-pyridylmethyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.