ChemDiv1_001613
TL;DR: ChemDiv1_001613 (CAS 296791-05-4) is a chemical compound with molecular formula C25H25N3O4S and molecular weight 463.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate
Also Known As: ChemDiv1_001613, A1761/0074747, Phenol, 2-[(diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-, 1-benzoate, 2-[(diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl benzoate, [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate
| Molecular Formula | C25H25N3O4S |
|---|---|
| Molecular Weight | 463.16 g/mol |
| LogP | 4.3086 |
| Topological Polar Surface Area | 88.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 463.1566 |
| Heavy Atoms | 33 |
| Complexity | 1300.2372 |
Chemical Identifiers
| CAS Number | 296791-05-4 |
|---|---|
| SMILES | CCN(CC)CC1=C(C=CC(=C1)NC2=NS(=O)(=O)C3=CC=CC=C32)OC(=O)C4=CC=CC=C4 |
Product Overview
ChemDiv1_001613 (CAS 296791-05-4), with molecular formula C25H25N3O4S and molecular weight 463.16 g/mol. IUPAC: [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate.
Chemical Property Profile of ChemDiv1_001613
Property Insights of ChemDiv1_001613
The XLogP value of 4.3086 indicates that ChemDiv1_001613 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.07 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_001613. Following Lipinski's Rule of Five, ChemDiv1_001613 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_001613?
The CAS number of ChemDiv1_001613 is 296791-05-4.
What is the molecular formula of ChemDiv1_001613?
The molecular formula of ChemDiv1_001613 is C25H25N3O4S.
What is the molecular weight of ChemDiv1_001613?
The molecular weight of ChemDiv1_001613 is 463.16 g/mol.
Where can I buy ChemDiv1_001613?
You can request a quote for ChemDiv1_001613 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_001613?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_001613 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.