tert-Butylbicyclo-2-benzoate
TL;DR: tert-Butylbicyclo-2-benzoate (CAS 98774-24-4) is a chemical compound with molecular formula C15H20O3 and molecular weight 250.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-1-(4-tritiophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: TBOB, tert-Butylbicyclo-2-benzoate, t-BB2B, tert-Butylbicyclo-ortho-benzoate, SID:53787027
| Molecular Formula | C15H20O3 |
|---|---|
| Molecular Weight | 250.15 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 27.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 250.14948 |
| Heavy Atoms | 18 |
| Complexity | 288.0 |
Chemical Identifiers
| CAS Number | 98774-24-4 |
|---|---|
| SMILES | [3H]C1=CC=C(C=C1)C23OCC(CO2)(CO3)C(C)(C)C |
| InChIKey | YXVNWLKUIGTVIH-IBTRZKOZSA-N |
Product Overview
tert-Butylbicyclo-2-benzoate (CAS 98774-24-4), with molecular formula C15H20O3 and molecular weight 250.15 g/mol. IUPAC: 4-tert-butyl-1-(4-tritiophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of tert-Butylbicyclo-2-benzoate
Property Insights of tert-Butylbicyclo-2-benzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butylbicyclo-2-benzoate. With a topological polar surface area (TPSA) of 27.7 Ų, tert-Butylbicyclo-2-benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butylbicyclo-2-benzoate has 0 hydrogen bond donor(s) and 3 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 tert-Butylbicyclo-2-benzoate?
The CAS number of tert-Butylbicyclo-2-benzoate is 98774-24-4.
What is the molecular formula of tert-Butylbicyclo-2-benzoate?
The molecular formula of tert-Butylbicyclo-2-benzoate is C15H20O3.
What is the molecular weight of tert-Butylbicyclo-2-benzoate?
The molecular weight of tert-Butylbicyclo-2-benzoate is 250.15 g/mol.
Where can I buy tert-Butylbicyclo-2-benzoate?
You can request a quote for tert-Butylbicyclo-2-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butylbicyclo-2-benzoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butylbicyclo-2-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.