BAS 11409531
TL;DR: BAS 11409531 (CAS 728013-29-4) is a chemical compound with molecular formula C18H13N5O3S and molecular weight 379.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[3-[(1-oxophthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
Also Known As: BAS 11409531, A3841/0163105, 4-(3-mercapto-5-((1-oxophthalazin-2(1H)-yl)methyl)-4H-1,2,4-triazol-4-yl)benzoic acid, 4-[3-[(1-oxophthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid, 4-{3-[(1-oxophthalazin-2(1H)-yl)methyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzoic acid
| Molecular Formula | C18H13N5O3S |
|---|---|
| Molecular Weight | 379.07 g/mol |
| LogP | 2.38629 |
| Topological Polar Surface Area | 105.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 379.0739 |
| Heavy Atoms | 27 |
| Complexity | 1270.642 |
Chemical Identifiers
| CAS Number | 728013-29-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=C(C=C4)C(=O)O |
Product Overview
BAS 11409531 (CAS 728013-29-4), with molecular formula C18H13N5O3S and molecular weight 379.07 g/mol. IUPAC: 4-[3-[(1-oxophthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
Chemical Property Profile of BAS 11409531
Property Insights of BAS 11409531
The XLogP value of 2.38629 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 11409531. The TPSA of 105.8 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 11409531. Following Lipinski's Rule of Five, BAS 11409531 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 BAS 11409531?
The CAS number of BAS 11409531 is 728013-29-4.
What is the molecular formula of BAS 11409531?
The molecular formula of BAS 11409531 is C18H13N5O3S.
What is the molecular weight of BAS 11409531?
The molecular weight of BAS 11409531 is 379.07 g/mol.
Where can I buy BAS 11409531?
You can request a quote for BAS 11409531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 11409531?
Yes, KEHONG BIO provides custom synthesis services for BAS 11409531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.