1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate
TL;DR: 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate (CAS 5416-19-3) is a chemical compound with molecular formula C13H13NO4 and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate
Also Known As: BAS 01276918, dimethyl [3-(3-pyridinyl)-2-propen-1-ylidene]malonate, dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate, dimethyl 2-[3-(3-pyridinyl)-2-propenylidene]malonate, 1,3-Dimethyl 2-[(2E)-3-(3-pyridinyl)-2-propen-1-ylidene]propanedioate
| Molecular Formula | C13H13NO4 |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 65.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 247.08446 |
| Heavy Atoms | 18 |
| Complexity | 342.0 |
Chemical Identifiers
| CAS Number | 5416-19-3 |
|---|---|
| SMILES | COC(=O)C(=C/C=C/C1=CN=CC=C1)C(=O)OC |
| InChIKey | GDQSALGAENTLKG-HWKANZROSA-N |
Product Overview
1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate (CAS 5416-19-3), with molecular formula C13H13NO4 and molecular weight 247.08 g/mol. IUPAC: dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate.
Chemical Property Profile of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate
Property Insights of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate. The TPSA of 65.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate. Following Lipinski's Rule of Five, 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate 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 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate?
The CAS number of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate is 5416-19-3.
What is the molecular formula of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate?
The molecular formula of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate is C13H13NO4.
What is the molecular weight of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate?
The molecular weight of 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate is 247.08 g/mol.
Where can I buy 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate?
You can request a quote for 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl 2-((2E)-3-(3-pyridinyl)-2-propen-1-ylidene)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.