1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene
TL;DR: 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene (CAS 117439-55-1) is a chemical compound with molecular formula C12H17BrO and molecular weight 256.0463 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-bromo-3-tert-butyl-2-methoxy-5-methylbenzene
Also Known As: 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene, 1-Bromo-3-(1,1-dimethylethyl)-2-methoxy-5-methylbenzene, J1.407.314K, 1-Bromo-3-(t-butyl)-2-methoxy-5-methylbenZene, 2-methoxy-1-bromo-3-tert-butyl-5-methylbenzene
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H17BrO |
| Molecular Weight | 256.0463 g/mol |
| XLogP | 4.6 |
| Topological Polar Surface Area (TPSA) | 9.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.0463 Da |
| Heavy Atoms | 14 |
| Complexity | 185.0 |
| SMILES | CC1=CC(=C(C(=C1)Br)OC)C(C)(C)C |
| InChIKey | MLHDMUNFEWJXRL-UHFFFAOYSA-N |
Chemical Property Profile of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene
Property Insights of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene
The XLogP value of 4.6 indicates that 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 9.2 Ų, 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene?
The CAS number of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene is 117439-55-1.
What is the molecular formula of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene?
The molecular formula of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene is C12H17BrO.
What is the molecular weight of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene?
The molecular weight of 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene is 256.0463 g/mol.
Where can I buy 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene?
You can request a quote for 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene?
Yes, CoreyChem provides custom synthesis services for 1-Bromo-3-tert-butyl-2-methoxy-5-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.