3D-087
TL;DR: 3D-087 (CAS 338403-80-8) is a chemical compound with molecular formula C18H12Cl2FN5S and molecular weight 419.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Also Known As: 3D-087, 2-[(2,6-dichlorobenzyl)sulfanyl]-6-(4-fluorophenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
| Molecular Formula | C18H12Cl2FN5S |
|---|---|
| Molecular Weight | 419.02 g/mol |
| LogP | 5.1117 |
| Topological Polar Surface Area | 69.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 419.01746 |
| Heavy Atoms | 27 |
| Complexity | 1110.5125 |
Chemical Identifiers
| CAS Number | 338403-80-8 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)CSC2=NN3C(=C(C=NC3=N2)C4=CC=C(C=C4)F)N)Cl |
Product Overview
3D-087 (CAS 338403-80-8), with molecular formula C18H12Cl2FN5S and molecular weight 419.02 g/mol. IUPAC: 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
Chemical Property Profile of 3D-087
Property Insights of 3D-087
The XLogP value of 5.1117 indicates that 3D-087 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3D-087. Following Lipinski's Rule of Five, 3D-087 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3D-087?
The CAS number of 3D-087 is 338403-80-8.
What is the molecular formula of 3D-087?
The molecular formula of 3D-087 is C18H12Cl2FN5S.
What is the molecular weight of 3D-087?
The molecular weight of 3D-087 is 419.02 g/mol.
Where can I buy 3D-087?
You can request a quote for 3D-087 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3D-087?
Yes, KEHONG BIO provides custom synthesis services for 3D-087 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.