1J-906
TL;DR: 1J-906 (CAS 321433-34-5) is a chemical compound with molecular formula C15H14ClF3N4O4S and molecular weight 438.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxo-1H-pyrimidin-6-yl]sulfanyl]acetate
Also Known As: 1J-906, methyl 2-[[3-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-2,4-dioxo-1H-pyrimidin-6-yl]sulfanyl]acetate, methyl 2-{[1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl]sulfanyl}acetate, methyl 2-{[1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]sulfanyl}acetate
| Molecular Formula | C15H14ClF3N4O4S |
|---|---|
| Molecular Weight | 438.04 g/mol |
| LogP | 1.981 |
| Topological Polar Surface Area | 106.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 438.03763 |
| Heavy Atoms | 28 |
| Complexity | 945.72906 |
Chemical Identifiers
| CAS Number | 321433-34-5 |
|---|---|
| SMILES | COC(=O)CSC1=CC(=O)N(C(=O)N1)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl |
Product Overview
1J-906 (CAS 321433-34-5), with molecular formula C15H14ClF3N4O4S and molecular weight 438.04 g/mol. IUPAC: methyl 2-[[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxo-1H-pyrimidin-6-yl]sulfanyl]acetate.
Chemical Property Profile of 1J-906
Property Insights of 1J-906
The XLogP value of 1.981 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1J-906. The TPSA of 106.08 Ų falls within the moderate polarity range, balancing permeability and solubility for 1J-906. Following Lipinski's Rule of Five, 1J-906 has 2 hydrogen bond donor(s) and 7 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 1J-906?
The CAS number of 1J-906 is 321433-34-5.
What is the molecular formula of 1J-906?
The molecular formula of 1J-906 is C15H14ClF3N4O4S.
What is the molecular weight of 1J-906?
The molecular weight of 1J-906 is 438.04 g/mol.
Where can I buy 1J-906?
You can request a quote for 1J-906 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1J-906?
Yes, KEHONG BIO provides custom synthesis services for 1J-906 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.