2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
TL;DR: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CAS 214360-47-1) is a chemical compound with molecular formula C12H14BNO2 and molecular weight 215.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
Also Known As: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile, Ester, 2-Cyanophenylboronic acid neopentyl ester, 2-Cyanophenylboronic acid, neopentyl ester, 2-Cyanophenylboronicacidneopentylester
| Molecular Formula | C12H14BNO2 |
|---|---|
| Molecular Weight | 215.11 g/mol |
| LogP | 1.32648 |
| Topological Polar Surface Area | 42.25 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 215.11176 |
| Heavy Atoms | 16 |
| Complexity | 415.2721 |
Chemical Identifiers
| CAS Number | 214360-47-1 |
|---|---|
| SMILES | B1(OCC(CO1)(C)C)C2=CC=CC=C2C#N |
Product Overview
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CAS 214360-47-1), with molecular formula C12H14BNO2 and molecular weight 215.11 g/mol. IUPAC: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile.
Chemical Property Profile of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
Property Insights of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
The XLogP value of 1.32648 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile. With a topological polar surface area (TPSA) of 42.25 Ų, 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile 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 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The CAS number of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is 214360-47-1.
What is the molecular formula of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The molecular formula of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is C12H14BNO2.
What is the molecular weight of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The molecular weight of 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is 215.11 g/mol.
Where can I buy 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
You can request a quote for 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.