RefChem:367018
TL;DR: RefChem:367018 (CAS 97720-15-5) is a chemical compound with molecular formula C18H21NO3 and molecular weight 299.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
Also Known As: 1-(4-Cyanophenyl)-4-cyclohexylbicycloorthocarboxylate, Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol, Benzonitrile, 4-(4-cyclohexyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-, p-Cyanoorthobenzoic acid cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol, 4-(1-cyclohexyl-3,5,8-trioxabicyclo[2.2.2]octan-4-yl)benzonitrile
| Molecular Formula | C18H21NO3 |
|---|---|
| Molecular Weight | 299.15 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 51.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 299.15213 |
| Heavy Atoms | 22 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 97720-15-5 |
|---|---|
| SMILES | C1CCC(CC1)C23COC(OC2)(OC3)C4=CC=C(C=C4)C#N |
| InChIKey | QZPUAORHIAULHL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:367018 (CAS 97720-15-5), with molecular formula C18H21NO3 and molecular weight 299.15 g/mol. IUPAC: 4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile.
Chemical Property Profile of RefChem:367018
Property Insights of RefChem:367018
The XLogP value of 3.4 indicates that RefChem:367018 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.5 Ų, RefChem:367018 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:367018 has 0 hydrogen bond donor(s) and 4 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 RefChem:367018?
The CAS number of RefChem:367018 is 97720-15-5.
What is the molecular formula of RefChem:367018?
The molecular formula of RefChem:367018 is C18H21NO3.
What is the molecular weight of RefChem:367018?
The molecular weight of RefChem:367018 is 299.15 g/mol.
Where can I buy RefChem:367018?
You can request a quote for RefChem:367018 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:367018?
Yes, KEHONG BIO provides custom synthesis services for RefChem:367018 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.