![3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate structure](/static/products/6341/634166-16-8.webp)
3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
TL;DR: 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate (CAS 634166-16-8) is a chemical compound with molecular formula C14H11N5O2S and molecular weight 313.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid
Also Known As: CBKinase1_006099, CBKinase1_018499, AN-465/42154548, BRD-K26588899-001-01-1, 3-[5-(pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
| Molecular Formula | C14H11N5O2S |
|---|---|
| Molecular Weight | 313.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 313.06335 |
| Heavy Atoms | 22 |
| Complexity | 386.0 |
Chemical Identifiers
| CAS Number | 634166-16-8 |
|---|---|
| SMILES | C1=CC=NC(=C1)CSC2=NN=NN2C3=CC=CC(=C3)C(=O)O |
| InChIKey | IAWMUIKTWSHZJY-UHFFFAOYSA-N |
Product Overview
3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate (CAS 634166-16-8), with molecular formula C14H11N5O2S and molecular weight 313.06 g/mol. IUPAC: 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid.
Chemical Property Profile of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
Property Insights of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate. Following Lipinski's Rule of Five, 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate 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 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate?
The CAS number of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate is 634166-16-8.
What is the molecular formula of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate?
The molecular formula of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate is C14H11N5O2S.
What is the molecular weight of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate?
The molecular weight of 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate is 313.06 g/mol.
Where can I buy 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate?
You can request a quote for 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.