9H-026
TL;DR: 9H-026 (CAS 339106-36-4) is a chemical compound with molecular formula C18H12F3N3O5 and molecular weight 407.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxoisoquinoline-4-carboxylate
Also Known As: 9H-026, methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxo-1,2-dihydro-4-isoquinolinecarboxylate, methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxoisoquinoline-4-carboxylate, methyl 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}-1-oxo-1,2-dihydroisoquinoline-4-carboxylate, Methyl 2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-1-oxo-isoquinoline-4-carboxylate
| Molecular Formula | C18H12F3N3O5 |
|---|---|
| Molecular Weight | 407.07 g/mol |
| LogP | 3.5903 |
| Topological Polar Surface Area | 103.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 407.0729 |
| Heavy Atoms | 29 |
| Complexity | 1187.5558 |
Chemical Identifiers
| CAS Number | 339106-36-4 |
|---|---|
| SMILES | COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-] |
Product Overview
9H-026 (CAS 339106-36-4), with molecular formula C18H12F3N3O5 and molecular weight 407.07 g/mol. IUPAC: methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxoisoquinoline-4-carboxylate.
Chemical Property Profile of 9H-026
Property Insights of 9H-026
The XLogP value of 3.5903 indicates that 9H-026 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.47 Ų falls within the moderate polarity range, balancing permeability and solubility for 9H-026. Following Lipinski's Rule of Five, 9H-026 has 1 hydrogen bond donor(s) and 6 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 9H-026?
The CAS number of 9H-026 is 339106-36-4.
What is the molecular formula of 9H-026?
The molecular formula of 9H-026 is C18H12F3N3O5.
What is the molecular weight of 9H-026?
The molecular weight of 9H-026 is 407.07 g/mol.
Where can I buy 9H-026?
You can request a quote for 9H-026 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9H-026?
Yes, KEHONG BIO provides custom synthesis services for 9H-026 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.