beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile
TL;DR: beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile (CAS 50654-42-7) is a chemical compound with molecular formula C11H13NO and molecular weight 175.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile
Also Known As: 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile, 2-Methyl-2-(alpha-hydroxybenzyl)propionitrile, J2.827.886A, 2,2-Dimethyl-3-hydroxy-3-phenylpropanenitrile, Benzenepropanenitrile, ?-hydroxy-?,?-dimethyl-
| Molecular Formula | C11H13NO |
|---|---|
| Molecular Weight | 175.10 g/mol |
| LogP | 2.26978 |
| Topological Polar Surface Area | 44.02 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 175.09972 |
| Heavy Atoms | 13 |
| Complexity | 310.6122 |
Chemical Identifiers
| CAS Number | 50654-42-7 |
|---|---|
| SMILES | CC(C)(C#N)C(C1=CC=CC=C1)O |
Product Overview
beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile (CAS 50654-42-7), with molecular formula C11H13NO and molecular weight 175.10 g/mol. IUPAC: 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile.
Chemical Property Profile of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile
Property Insights of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile
The XLogP value of 2.26978 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile. With a topological polar surface area (TPSA) of 44.02 Ų, beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile has 1 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 beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
The CAS number of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile is 50654-42-7.
What is the molecular formula of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
The molecular formula of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile is C11H13NO.
What is the molecular weight of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
The molecular weight of beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile is 175.10 g/mol.
Where can I buy beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
You can request a quote for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.