![3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one structure](/static/products/5317/53173-69-6.webp)
3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
TL;DR: 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one (CAS 53173-69-6) 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.
3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one
Also Known As: 3,6,6-Trimethyl-6,7-dihydrobenzo[d]isoxazol-4(5H)-one, 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindoxazene, 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one, 3,6,6-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-one, 3,6,6-trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
| Molecular Formula | C10H13NO2 |
|---|---|
| Molecular Weight | 179.09 g/mol |
| LogP | 2.13812 |
| Topological Polar Surface Area | 43.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.09464 |
| Heavy Atoms | 13 |
| Complexity | 363.00168 |
Chemical Identifiers
| CAS Number | 53173-69-6 |
|---|---|
| SMILES | CC1=NOC2=C1C(=O)CC(C2)(C)C |
Product Overview
3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one (CAS 53173-69-6), with molecular formula C10H13NO2 and molecular weight 179.09 g/mol. IUPAC: 3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
Chemical Property Profile of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
Property Insights of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
The XLogP value of 2.13812 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one. With a topological polar surface area (TPSA) of 43.1 Ų, 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one 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 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one?
The CAS number of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one is 53173-69-6.
What is the molecular formula of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one?
The molecular formula of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one is C10H13NO2.
What is the molecular weight of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one?
The molecular weight of 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one is 179.09 g/mol.
Where can I buy 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one?
You can request a quote for 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one?
Yes, KEHONG BIO provides custom synthesis services for 3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.