AN-698/42147761
TL;DR: AN-698/42147761 (CAS 665019-00-1) is a chemical compound with molecular formula C21H21ClN4O4S and molecular weight 460.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-chloro-5-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: AN-698/42147761, methyl 2-chloro-5-[({[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-chloro-5-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, methyl 2-chloro-5-(2-((4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
| Molecular Formula | C21H21ClN4O4S |
|---|---|
| Molecular Weight | 460.10 g/mol |
| LogP | 4.0478 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 460.0972 |
| Heavy Atoms | 31 |
| Complexity | 1058.7882 |
Chemical Identifiers
| CAS Number | 665019-00-1 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC)COC3=CC=CC=C3 |
Product Overview
AN-698/42147761 (CAS 665019-00-1), with molecular formula C21H21ClN4O4S and molecular weight 460.10 g/mol. IUPAC: methyl 2-chloro-5-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of AN-698/42147761
Property Insights of AN-698/42147761
The XLogP value of 4.0478 indicates that AN-698/42147761 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for AN-698/42147761. Following Lipinski's Rule of Five, AN-698/42147761 has 1 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 AN-698/42147761?
The CAS number of AN-698/42147761 is 665019-00-1.
What is the molecular formula of AN-698/42147761?
The molecular formula of AN-698/42147761 is C21H21ClN4O4S.
What is the molecular weight of AN-698/42147761?
The molecular weight of AN-698/42147761 is 460.10 g/mol.
Where can I buy AN-698/42147761?
You can request a quote for AN-698/42147761 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AN-698/42147761?
Yes, KEHONG BIO provides custom synthesis services for AN-698/42147761 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.