4-(Trimethylazaniumyl)benzoate
TL;DR: 4-(Trimethylazaniumyl)benzoate (CAS 33046-28-5) is a chemical compound with molecular formula C10H13NO2 and molecular weight 179.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(trimethylazaniumyl)benzoate
Also Known As: p-Benzbetaine, 4-(trimethylazaniumyl)benzoate, 4-(Trimethylammonio)benzoate, 4-(Trimethylaminio)benzoic acidanion, 4-(Carboxylato)-N,N,N-trimethylbenzenaminium
| Molecular Formula | C10H13NO2 |
|---|---|
| Molecular Weight | 179.09 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 40.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.09464 |
| Heavy Atoms | 13 |
| Complexity | 182.0 |
Chemical Identifiers
| CAS Number | 33046-28-5 |
|---|---|
| SMILES | C[N+](C)(C)C1=CC=C(C=C1)C(=O)[O-] |
| InChIKey | XPULRSZBSCQUTI-UHFFFAOYSA-N |
Product Overview
4-(Trimethylazaniumyl)benzoate (CAS 33046-28-5), with molecular formula C10H13NO2 and molecular weight 179.09 g/mol. IUPAC: 4-(trimethylazaniumyl)benzoate.
Chemical Property Profile of 4-(Trimethylazaniumyl)benzoate
Property Insights of 4-(Trimethylazaniumyl)benzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Trimethylazaniumyl)benzoate. With a topological polar surface area (TPSA) of 40.1 Ų, 4-(Trimethylazaniumyl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Trimethylazaniumyl)benzoate has 0 hydrogen bond donor(s) and 2 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 4-(Trimethylazaniumyl)benzoate?
The CAS number of 4-(Trimethylazaniumyl)benzoate is 33046-28-5.
What is the molecular formula of 4-(Trimethylazaniumyl)benzoate?
The molecular formula of 4-(Trimethylazaniumyl)benzoate is C10H13NO2.
What is the molecular weight of 4-(Trimethylazaniumyl)benzoate?
The molecular weight of 4-(Trimethylazaniumyl)benzoate is 179.09 g/mol.
Where can I buy 4-(Trimethylazaniumyl)benzoate?
You can request a quote for 4-(Trimethylazaniumyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Trimethylazaniumyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(Trimethylazaniumyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.