Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
TL;DR: Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate (CAS 497863-96-4) is a chemical compound with molecular formula C16H26N2O3S and molecular weight 326.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octyl 3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
Also Known As: octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate, octyl 3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate, 3-(6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-propionic acid octyl ester
| Molecular Formula | C16H26N2O3S |
|---|---|
| Molecular Weight | 326.17 g/mol |
| LogP | 3.57721 |
| Topological Polar Surface Area | 74.95 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 326.1664 |
| Heavy Atoms | 22 |
| Complexity | 577.489 |
Chemical Identifiers
| CAS Number | 497863-96-4 |
|---|---|
| SMILES | CCCCCCCCOC(=O)CCC1=C(NC(=S)NC1=O)C |
Product Overview
Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate (CAS 497863-96-4), with molecular formula C16H26N2O3S and molecular weight 326.17 g/mol. IUPAC: octyl 3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.
Chemical Property Profile of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
Property Insights of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
The XLogP value of 3.57721 indicates that Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.95 Ų falls within the moderate polarity range, balancing permeability and solubility for Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate. Following Lipinski's Rule of Five, Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate has 2 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 Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate?
The CAS number of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate is 497863-96-4.
What is the molecular formula of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate?
The molecular formula of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate is C16H26N2O3S.
What is the molecular weight of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate?
The molecular weight of Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate is 326.17 g/mol.
Where can I buy Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate?
You can request a quote for Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate?
Yes, KEHONG BIO provides custom synthesis services for Octyl 3-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.