5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane
TL;DR: 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane (CAS 174584-78-2) is a chemical compound with molecular formula C13H15BO2 and molecular weight 214.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane
Also Known As: 5,5-dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane, 5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane, 2-Phenylethynyl-5,5-dimethyl-1,3,2-dioxaborinane, 1,3,2-dioxaborinane, 5,5-dimethyl-2-(phenylethynyl)-, InChI=1/C13H15BO2/c1-13(2)10-15-14(16-11-13)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H
| Molecular Formula | C13H15BO2 |
|---|---|
| Molecular Weight | 214.12 g/mol |
| LogP | 2.1385 |
| Topological Polar Surface Area | 18.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 214.11652 |
| Heavy Atoms | 16 |
| Complexity | 284.0 |
Chemical Identifiers
| CAS Number | 174584-78-2 |
|---|---|
| SMILES | B1(OCC(CO1)(C)C)C#CC2=CC=CC=C2 |
| InChIKey | KOWSGGOZLNVQSZ-UHFFFAOYSA-N |
Product Overview
5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane (CAS 174584-78-2), with molecular formula C13H15BO2 and molecular weight 214.12 g/mol. IUPAC: 5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane.
Chemical Property Profile of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane
Property Insights of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane
The XLogP value of 2.1385 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane. With a topological polar surface area (TPSA) of 18.5 Ų, 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane has 0 hydrogen bond donor(s) and 2 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 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane?
The CAS number of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane is 174584-78-2.
What is the molecular formula of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane?
The molecular formula of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane is C13H15BO2.
What is the molecular weight of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane?
The molecular weight of 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane is 214.12 g/mol.
Where can I buy 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane?
You can request a quote for 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane?
Yes, KEHONG BIO provides custom synthesis services for 5,5-Dimethyl-2-(phenylethynyl)-1,3,2-dioxaborinane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.