1-(2-Cyanoethyl)thymine
TL;DR: 1-(2-Cyanoethyl)thymine (CAS 6388-18-7) is a chemical compound with molecular formula C8H9N3O2 and molecular weight 179.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanenitrile
Also Known As: 1-(2-cyanoethyl)thymine, J2.885.366A, 3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propanenitrile, 3-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanenitrile, 3-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanenitrile
| Molecular Formula | C8H9N3O2 |
|---|---|
| Molecular Weight | 179.07 g/mol |
| LogP | -0.2413 |
| Topological Polar Surface Area | 78.65 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.06947 |
| Heavy Atoms | 13 |
| Complexity | 449.68256 |
Chemical Identifiers
| CAS Number | 6388-18-7 |
|---|---|
| SMILES | CC1=CN(C(=O)NC1=O)CCC#N |
Product Overview
1-(2-Cyanoethyl)thymine (CAS 6388-18-7), with molecular formula C8H9N3O2 and molecular weight 179.07 g/mol. IUPAC: 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanenitrile.
Chemical Property Profile of 1-(2-Cyanoethyl)thymine
Property Insights of 1-(2-Cyanoethyl)thymine
The XLogP value of -0.2413 indicates that 1-(2-Cyanoethyl)thymine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 78.65 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(2-Cyanoethyl)thymine. Following Lipinski's Rule of Five, 1-(2-Cyanoethyl)thymine has 1 hydrogen bond donor(s) and 3 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-(2-Cyanoethyl)thymine?
The CAS number of 1-(2-Cyanoethyl)thymine is 6388-18-7.
What is the molecular formula of 1-(2-Cyanoethyl)thymine?
The molecular formula of 1-(2-Cyanoethyl)thymine is C8H9N3O2.
What is the molecular weight of 1-(2-Cyanoethyl)thymine?
The molecular weight of 1-(2-Cyanoethyl)thymine is 179.07 g/mol.
Where can I buy 1-(2-Cyanoethyl)thymine?
You can request a quote for 1-(2-Cyanoethyl)thymine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Cyanoethyl)thymine?
Yes, KEHONG BIO provides custom synthesis services for 1-(2-Cyanoethyl)thymine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.