4-tert-Butylbicycloorthocarboxylate
TL;DR: 4-tert-Butylbicycloorthocarboxylate (CAS 70636-87-2) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: 4-tert-Butylbicycloorthocarboxylate, 2,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-, 4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane, Orthoformic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol, 2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 27.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 161.0 |
Chemical Identifiers
| CAS Number | 70636-87-2 |
|---|---|
| SMILES | CC(C)(C)C12COC(OC1)OC2 |
| InChIKey | GMBZHAZDIZEIMO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-tert-Butylbicycloorthocarboxylate (CAS 70636-87-2), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: 4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of 4-tert-Butylbicycloorthocarboxylate
Property Insights of 4-tert-Butylbicycloorthocarboxylate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-tert-Butylbicycloorthocarboxylate. With a topological polar surface area (TPSA) of 27.7 Ų, 4-tert-Butylbicycloorthocarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-tert-Butylbicycloorthocarboxylate 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 4-tert-Butylbicycloorthocarboxylate?
The CAS number of 4-tert-Butylbicycloorthocarboxylate is 70636-87-2.
What is the molecular formula of 4-tert-Butylbicycloorthocarboxylate?
The molecular formula of 4-tert-Butylbicycloorthocarboxylate is C9H16O3.
What is the molecular weight of 4-tert-Butylbicycloorthocarboxylate?
The molecular weight of 4-tert-Butylbicycloorthocarboxylate is 172.11 g/mol.
Where can I buy 4-tert-Butylbicycloorthocarboxylate?
You can request a quote for 4-tert-Butylbicycloorthocarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-tert-Butylbicycloorthocarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 4-tert-Butylbicycloorthocarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.