3,4-Dimethoxyphenethyl isothiocyanate
TL;DR: 3,4-Dimethoxyphenethyl isothiocyanate (CAS 21714-25-0) is a chemical compound with molecular formula C11H13NO2S and molecular weight 223.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
Also Known As: 3,4-Dimethoxyphenethyl isothiocyanate, 4-(2-Isothiocyanatoethyl)-1,2-dimethoxybenzene, 2-(3,4-dimethoxyphenyl)ethyl isothiocyanate, 3,4-DIMETHOXYPHENETHylisoTHIOCYANATE, Benzene, 4-(2-isothiocyanatoethyl)-1,2-dimethoxy-
| Molecular Formula | C11H13NO2S |
|---|---|
| Molecular Weight | 223.07 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.0667 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 21714-25-0 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CCN=C=S)OC |
| InChIKey | GHYFLDWHIVKQLS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Dimethoxyphenethyl isothiocyanate (CAS 21714-25-0), with molecular formula C11H13NO2S and molecular weight 223.07 g/mol. IUPAC: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene.
Chemical Property Profile of 3,4-Dimethoxyphenethyl isothiocyanate
Property Insights of 3,4-Dimethoxyphenethyl isothiocyanate
The XLogP value of 3.1 indicates that 3,4-Dimethoxyphenethyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-Dimethoxyphenethyl isothiocyanate. Following Lipinski's Rule of Five, 3,4-Dimethoxyphenethyl isothiocyanate 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 3,4-Dimethoxyphenethyl isothiocyanate?
The CAS number of 3,4-Dimethoxyphenethyl isothiocyanate is 21714-25-0.
What is the molecular formula of 3,4-Dimethoxyphenethyl isothiocyanate?
The molecular formula of 3,4-Dimethoxyphenethyl isothiocyanate is C11H13NO2S.
What is the molecular weight of 3,4-Dimethoxyphenethyl isothiocyanate?
The molecular weight of 3,4-Dimethoxyphenethyl isothiocyanate is 223.07 g/mol.
Where can I buy 3,4-Dimethoxyphenethyl isothiocyanate?
You can request a quote for 3,4-Dimethoxyphenethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dimethoxyphenethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dimethoxyphenethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.