AB00684777-01
TL;DR: AB00684777-01 (CAS 852046-56-1) is a chemical compound with molecular formula C22H25N7O5S and molecular weight 499.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
Also Known As: AB00684777-01, F0648-0018, ethyl 4-(2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetyl)piperazine-1-carboxylate, ethyl 4-[2-({5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]piperazine-1-carboxylate, ethyl 4-[2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
| Molecular Formula | C22H25N7O5S |
|---|---|
| Molecular Weight | 499.16 g/mol |
| LogP | 0.6275 |
| Topological Polar Surface Area | 146.28 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 499.1638 |
| Heavy Atoms | 35 |
| Complexity | 1267.0186 |
Chemical Identifiers
| CAS Number | 852046-56-1 |
|---|---|
| SMILES | CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)CC4=CC(=O)NC(=O)N4 |
Product Overview
AB00684777-01 (CAS 852046-56-1), with molecular formula C22H25N7O5S and molecular weight 499.16 g/mol. IUPAC: ethyl 4-[2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
Chemical Property Profile of AB00684777-01
Property Insights of AB00684777-01
The XLogP value of 0.6275 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AB00684777-01. The TPSA of 146.28 Ų indicates high polarity, suggesting AB00684777-01 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, AB00684777-01 has 2 hydrogen bond donor(s) and 8 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 AB00684777-01?
The CAS number of AB00684777-01 is 852046-56-1.
What is the molecular formula of AB00684777-01?
The molecular formula of AB00684777-01 is C22H25N7O5S.
What is the molecular weight of AB00684777-01?
The molecular weight of AB00684777-01 is 499.16 g/mol.
Where can I buy AB00684777-01?
You can request a quote for AB00684777-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00684777-01?
Yes, KEHONG BIO provides custom synthesis services for AB00684777-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.