Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide
TL;DR: Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide (CAS 78711-79-2) is a chemical compound with molecular formula C20H21ClN4O4 and molecular weight 416.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
Also Known As: Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide, Propanoic acid, 2-(4-((7-chloro-1,2,4-benzotriazin-3-yl)methylamino)phenoxy)-, 1-methylethyl ester, N-oxide, propan-2-yl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate, Propanoic acid, 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-3-yl)methylamino]phenoxy]-, 1-methylethyl ester
| Molecular Formula | C20H21ClN4O4 |
|---|---|
| Molecular Weight | 416.13 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 90.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 416.12512 |
| Heavy Atoms | 29 |
| Complexity | 547.0 |
Chemical Identifiers
| CAS Number | 78711-79-2 |
|---|---|
| SMILES | CC(C)OC(=O)C(C)OC1=CC=C(C=C1)N(C)C2=NC3=C(C=C(C=C3)Cl)[N+](=N2)[O-] |
| InChIKey | QNKCTTHBEYSLMU-UHFFFAOYSA-N |
Product Overview
Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide (CAS 78711-79-2), with molecular formula C20H21ClN4O4 and molecular weight 416.13 g/mol. IUPAC: propan-2-yl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate.
Chemical Property Profile of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide
Property Insights of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide
The XLogP value of 3.9 indicates that Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide. Following Lipinski's Rule of Five, Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide has 0 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 Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide?
The CAS number of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide is 78711-79-2.
What is the molecular formula of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide?
The molecular formula of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide is C20H21ClN4O4.
What is the molecular weight of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide?
The molecular weight of Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide is 416.13 g/mol.
Where can I buy Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide?
You can request a quote for Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl (R)-2-(4-(7-chloro-1,2,4-benzotriazin-3-ylmethylamino)phenoxy)propionate 1-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.