4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile
TL;DR: 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile (CAS 69857-52-9) is a chemical compound with molecular formula C16H18N2O and molecular weight 254.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(cyanomethyl)-4-phenylmethoxycyclohexane-1-carbonitrile
Also Known As: 4-BENZYLOXY-1-CYANO-1-CYCLOHEXANEACETONITRILE, 4-(benzyloxy)-1-(cyanomethyl)cyclohexane-1-carbonitrile, 1-(cyanomethyl)-4-phenylmethoxycyclohexane-1-carbonitrile, 659-091-6, RefChem:518509
| Molecular Formula | C16H18N2O |
|---|---|
| Molecular Weight | 254.14 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 56.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 254.1419 |
| Heavy Atoms | 19 |
| Complexity | 372.0 |
Chemical Identifiers
| CAS Number | 69857-52-9 |
|---|---|
| SMILES | C1CC(CCC1OCC2=CC=CC=C2)(CC#N)C#N |
| InChIKey | HFPFLOSHMDHCDL-UHFFFAOYSA-N |
Product Overview
4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile (CAS 69857-52-9), with molecular formula C16H18N2O and molecular weight 254.14 g/mol. IUPAC: 1-(cyanomethyl)-4-phenylmethoxycyclohexane-1-carbonitrile.
Chemical Property Profile of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile
Property Insights of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile. With a topological polar surface area (TPSA) of 56.8 Ų, 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile 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 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile?
The CAS number of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile is 69857-52-9.
What is the molecular formula of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile?
The molecular formula of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile is C16H18N2O.
What is the molecular weight of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile?
The molecular weight of 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile is 254.14 g/mol.
Where can I buy 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile?
You can request a quote for 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.