A4129/0176063
TL;DR: A4129/0176063 (CAS 893777-70-3) is a chemical compound with molecular formula C16H10ClN3O4S and molecular weight 375.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
Also Known As: A4129/0176063, 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid, 5-(3-(benzo[d][1,3]dioxol-5-yl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid, 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid, 5-[3-(1,3-benzodioxol-5-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
| Molecular Formula | C16H10ClN3O4S |
|---|---|
| Molecular Weight | 375.01 g/mol |
| LogP | 3.67719 |
| Topological Polar Surface Area | 89.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 375.00806 |
| Heavy Atoms | 25 |
| Complexity | 1059.7737 |
Chemical Identifiers
| CAS Number | 893777-70-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC(=C(C=C4)Cl)C(=O)O |
Product Overview
A4129/0176063 (CAS 893777-70-3), with molecular formula C16H10ClN3O4S and molecular weight 375.01 g/mol. IUPAC: 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid.
Chemical Property Profile of A4129/0176063
Property Insights of A4129/0176063
The XLogP value of 3.67719 indicates that A4129/0176063 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.37 Ų falls within the moderate polarity range, balancing permeability and solubility for A4129/0176063. Following Lipinski's Rule of Five, A4129/0176063 has 2 hydrogen bond donor(s) and 5 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 A4129/0176063?
The CAS number of A4129/0176063 is 893777-70-3.
What is the molecular formula of A4129/0176063?
The molecular formula of A4129/0176063 is C16H10ClN3O4S.
What is the molecular weight of A4129/0176063?
The molecular weight of A4129/0176063 is 375.01 g/mol.
Where can I buy A4129/0176063?
You can request a quote for A4129/0176063 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A4129/0176063?
Yes, KEHONG BIO provides custom synthesis services for A4129/0176063 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.