1X-0306
TL;DR: 1X-0306 (CAS 861207-34-3) is a chemical compound with molecular formula C23H22F3N3O5S and molecular weight 509.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-hydroxyethyl)-5-methyl-2-phenyl-1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]pyrazol-3-one
Also Known As: 1X-0306, 4-(2-hydroxyethyl)-5-methyl-2-phenyl-1-{[2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfonyl}-1,2-dihydro-3H-pyrazol-3-one, 4-(2-hydroxyethyl)-5-methyl-2-phenyl-1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]pyrazol-3-one, 4-(2-Hydroxyethyl)-5-methyl-2-phenyl-1-((2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl)-1,2-dihydro-3H-pyrazol-3-one, 4-(2-hydroxyethyl)-5-methyl-2-phenyl-1-{[2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-2,3-dihydro-1H-pyrazol-3-one
| Molecular Formula | C23H22F3N3O5S |
|---|---|
| Molecular Weight | 509.12 g/mol |
| LogP | 2.16622 |
| Topological Polar Surface Area | 101.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 509.12323 |
| Heavy Atoms | 35 |
| Complexity | 1443.5105 |
Chemical Identifiers
| CAS Number | 861207-34-3 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1S(=O)(=O)C2=CC3=C(CCN(C3)C(=O)C(F)(F)F)C=C2)C4=CC=CC=C4)CCO |
Product Overview
1X-0306 (CAS 861207-34-3), with molecular formula C23H22F3N3O5S and molecular weight 509.12 g/mol. IUPAC: 4-(2-hydroxyethyl)-5-methyl-2-phenyl-1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]pyrazol-3-one.
Chemical Property Profile of 1X-0306
Property Insights of 1X-0306
The XLogP value of 2.16622 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1X-0306. The TPSA of 101.61 Ų falls within the moderate polarity range, balancing permeability and solubility for 1X-0306. Following Lipinski's Rule of Five, 1X-0306 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 1X-0306?
The CAS number of 1X-0306 is 861207-34-3.
What is the molecular formula of 1X-0306?
The molecular formula of 1X-0306 is C23H22F3N3O5S.
What is the molecular weight of 1X-0306?
The molecular weight of 1X-0306 is 509.12 g/mol.
Where can I buy 1X-0306?
You can request a quote for 1X-0306 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1X-0306?
Yes, KEHONG BIO provides custom synthesis services for 1X-0306 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.