BAS 13776402
TL;DR: BAS 13776402 (CAS 887672-65-3) is a chemical compound with molecular formula C16H13ClN6O3S and molecular weight 404.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-5-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
Also Known As: BAS 13776402, A4041/0172306, 2-chloro-5-(2-((4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid, 2-chloro-5-[({[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid, 2-chloro-5-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
| Molecular Formula | C16H13ClN6O3S |
|---|---|
| Molecular Weight | 404.05 g/mol |
| LogP | 2.3545 |
| Topological Polar Surface Area | 122.89 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 404.04584 |
| Heavy Atoms | 27 |
| Complexity | 995.0756 |
Chemical Identifiers
| CAS Number | 887672-65-3 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(=O)O)C3=NC=CN=C3 |
Product Overview
BAS 13776402 (CAS 887672-65-3), with molecular formula C16H13ClN6O3S and molecular weight 404.05 g/mol. IUPAC: 2-chloro-5-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of BAS 13776402
Property Insights of BAS 13776402
The XLogP value of 2.3545 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 13776402. The TPSA of 122.89 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 13776402. Following Lipinski's Rule of Five, BAS 13776402 has 2 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 BAS 13776402?
The CAS number of BAS 13776402 is 887672-65-3.
What is the molecular formula of BAS 13776402?
The molecular formula of BAS 13776402 is C16H13ClN6O3S.
What is the molecular weight of BAS 13776402?
The molecular weight of BAS 13776402 is 404.05 g/mol.
Where can I buy BAS 13776402?
You can request a quote for BAS 13776402 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 13776402?
Yes, KEHONG BIO provides custom synthesis services for BAS 13776402 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.