Pentamethylphenylacetonitrile
TL;DR: Pentamethylphenylacetonitrile (CAS 34688-70-5) is a chemical compound with molecular formula C13H17N and molecular weight 187.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,3,4,5,6-pentamethylphenyl)acetonitrile
Also Known As: Pentamethylphenylacetonitrile, Maybridge3_000926, (Pentamethylphenyl)acetonitrile, 2-(pentamethylphenyl)acetonitrile, Pentamethylphenyl-acetonitril
| Molecular Formula | C13H17N |
|---|---|
| Molecular Weight | 187.14 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.1361 |
| Heavy Atoms | 14 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 34688-70-5 |
|---|---|
| SMILES | CC1=C(C(=C(C(=C1C)C)CC#N)C)C |
| InChIKey | FJHYQRAQLGAUPF-UHFFFAOYSA-N |
Product Overview
Pentamethylphenylacetonitrile (CAS 34688-70-5), with molecular formula C13H17N and molecular weight 187.14 g/mol. IUPAC: 2-(2,3,4,5,6-pentamethylphenyl)acetonitrile.
Chemical Property Profile of Pentamethylphenylacetonitrile
Property Insights of Pentamethylphenylacetonitrile
The XLogP value of 3.4 indicates that Pentamethylphenylacetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, Pentamethylphenylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentamethylphenylacetonitrile 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
Frequently Asked Questions
What is the CAS number of Pentamethylphenylacetonitrile?
The CAS number of Pentamethylphenylacetonitrile is 34688-70-5.
What is the molecular formula of Pentamethylphenylacetonitrile?
The molecular formula of Pentamethylphenylacetonitrile is C13H17N.
What is the molecular weight of Pentamethylphenylacetonitrile?
The molecular weight of Pentamethylphenylacetonitrile is 187.14 g/mol.
Where can I buy Pentamethylphenylacetonitrile?
You can request a quote for Pentamethylphenylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentamethylphenylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Pentamethylphenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.