4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate
TL;DR: 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate (CAS 121235-90-3) is a chemical compound with molecular formula C21H27NO2S and molecular weight 357.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate
Also Known As: 4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate, 4-ISOTHIOCYANATOPHENYL 4-PENTYLBICYCLO, (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate, (4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate, 4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octanecarboxylate
| Molecular Formula | C21H27NO2S |
|---|---|
| Molecular Weight | 357.18 g/mol |
| LogP | 6.2472 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 357.17624 |
| Heavy Atoms | 25 |
| Complexity | 636.4492 |
Chemical Identifiers
| CAS Number | 121235-90-3 |
|---|---|
| SMILES | CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S |
Product Overview
4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate (CAS 121235-90-3), with molecular formula C21H27NO2S and molecular weight 357.18 g/mol. IUPAC: (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate.
Chemical Property Profile of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate
Property Insights of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate
The XLogP value of 6.2472 indicates that 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.66 Ų, 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate?
The CAS number of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate is 121235-90-3.
What is the molecular formula of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate?
The molecular formula of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate is C21H27NO2S.
What is the molecular weight of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate?
The molecular weight of 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate is 357.18 g/mol.
Where can I buy 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate?
You can request a quote for 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.