ChemDiv1_021630
TL;DR: ChemDiv1_021630 (CAS 339580-83-5) is a chemical compound with molecular formula C22H18F3N5O2 and molecular weight 441.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-amino-5,7,7-tricyano-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ChemDiv1_021630, BAS 07416767, A0510/0023653, ethyl 6-amino-5,7,7-tricyano-8-(2-(trifluoromethyl)phenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl 6-amino-5,7,7-tricyano-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
| Molecular Formula | C22H18F3N5O2 |
|---|---|
| Molecular Weight | 441.14 g/mol |
| LogP | 3.58724 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 441.14127 |
| Heavy Atoms | 32 |
| Complexity | 1119.9363 |
Chemical Identifiers
| CAS Number | 339580-83-5 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=CC=CC=C3C(F)(F)F |
Product Overview
ChemDiv1_021630 (CAS 339580-83-5), with molecular formula C22H18F3N5O2 and molecular weight 441.14 g/mol. IUPAC: ethyl 6-amino-5,7,7-tricyano-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ChemDiv1_021630
Property Insights of ChemDiv1_021630
The XLogP value of 3.58724 indicates that ChemDiv1_021630 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.93 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_021630. Following Lipinski's Rule of Five, ChemDiv1_021630 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 ChemDiv1_021630?
The CAS number of ChemDiv1_021630 is 339580-83-5.
What is the molecular formula of ChemDiv1_021630?
The molecular formula of ChemDiv1_021630 is C22H18F3N5O2.
What is the molecular weight of ChemDiv1_021630?
The molecular weight of ChemDiv1_021630 is 441.14 g/mol.
Where can I buy ChemDiv1_021630?
You can request a quote for ChemDiv1_021630 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_021630?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_021630 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.