Barium 4-(1,1-dimethylethyl)benzoate
TL;DR: Barium 4-(1,1-dimethylethyl)benzoate (CAS 10196-68-6) is a chemical compound with molecular formula C22H26BaO4 and molecular weight 492.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
barium(2+);bis(4-tert-butylbenzoate)
Also Known As: Barium 4-(1,1-dimethylethyl)benzoate, Ba-PTBBA, Barium p-tert-butylbenzoate, barium(2+);4-tert-butylbenzoate, barium bis(4-tert-butylbenzoate)
| Molecular Formula | C22H26BaO4 |
|---|---|
| Molecular Weight | 492.09 g/mol |
| LogP | 2.31 |
| Topological Polar Surface Area | 80.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 492.08835 |
| Heavy Atoms | 27 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 10196-68-6 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)(C)C1=CC=C(C=C1)C(=O)[O-].[Ba+2] |
| InChIKey | TVGPWOZHNCQATG-UHFFFAOYSA-L |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Barium 4-(1,1-dimethylethyl)benzoate (CAS 10196-68-6), with molecular formula C22H26BaO4 and molecular weight 492.09 g/mol. IUPAC: barium(2+);bis(4-tert-butylbenzoate).
Chemical Property Profile of Barium 4-(1,1-dimethylethyl)benzoate
Property Insights of Barium 4-(1,1-dimethylethyl)benzoate
The XLogP value of 2.31 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Barium 4-(1,1-dimethylethyl)benzoate. The TPSA of 80.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Barium 4-(1,1-dimethylethyl)benzoate. Following Lipinski's Rule of Five, Barium 4-(1,1-dimethylethyl)benzoate has 0 hydrogen bond donor(s) and 4 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 Barium 4-(1,1-dimethylethyl)benzoate?
The CAS number of Barium 4-(1,1-dimethylethyl)benzoate is 10196-68-6.
What is the molecular formula of Barium 4-(1,1-dimethylethyl)benzoate?
The molecular formula of Barium 4-(1,1-dimethylethyl)benzoate is C22H26BaO4.
What is the molecular weight of Barium 4-(1,1-dimethylethyl)benzoate?
The molecular weight of Barium 4-(1,1-dimethylethyl)benzoate is 492.09 g/mol.
Where can I buy Barium 4-(1,1-dimethylethyl)benzoate?
You can request a quote for Barium 4-(1,1-dimethylethyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Barium 4-(1,1-dimethylethyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Barium 4-(1,1-dimethylethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.