A0531/0024545
TL;DR: A0531/0024545 (CAS 339581-98-5) is a chemical compound with molecular formula C13H16N4O3S2 and molecular weight 340.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
Also Known As: A0531/0024545, propan-2-yl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate, isopropyl 4-((2-amino-5-cyano-6-(methylthio)pyrimidin-4-yl)thio)-3-oxobutanoate, isopropyl 4-{[2-amino-5-cyano-6-(methylsulfanyl)-4-pyrimidinyl]sulfanyl}-3-oxobutanoate, methylethyl 4-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-3-oxobutanoate
| Molecular Formula | C13H16N4O3S2 |
|---|---|
| Molecular Weight | 340.07 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 170.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 340.06638 |
| Heavy Atoms | 22 |
| Complexity | 452.0 |
Chemical Identifiers
| CAS Number | 339581-98-5 |
|---|---|
| SMILES | CC(C)OC(=O)CC(=O)CSC1=NC(=NC(=C1C#N)SC)N |
| InChIKey | RXIZCTPLWQJTOD-UHFFFAOYSA-N |
Product Overview
A0531/0024545 (CAS 339581-98-5), with molecular formula C13H16N4O3S2 and molecular weight 340.07 g/mol. IUPAC: propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.
Chemical Property Profile of A0531/0024545
Property Insights of A0531/0024545
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A0531/0024545. The TPSA of 170.0 Ų indicates high polarity, suggesting A0531/0024545 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, A0531/0024545 has 1 hydrogen bond donor(s) and 9 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 A0531/0024545?
The CAS number of A0531/0024545 is 339581-98-5.
What is the molecular formula of A0531/0024545?
The molecular formula of A0531/0024545 is C13H16N4O3S2.
What is the molecular weight of A0531/0024545?
The molecular weight of A0531/0024545 is 340.07 g/mol.
Where can I buy A0531/0024545?
You can request a quote for A0531/0024545 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A0531/0024545?
Yes, KEHONG BIO provides custom synthesis services for A0531/0024545 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.