2,3-Dimethoxybenzyl isothiocyanate
TL;DR: 2,3-Dimethoxybenzyl isothiocyanate (CAS 34964-55-1) is a chemical compound with molecular formula C10H11NO2S and molecular weight 209.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
Also Known As: 2,3-Dimethoxybenzyl isothiocyanate, 1-(Isothiocyanatomethyl)-2,3-dimethoxybenzene, 2,3-Dimethoxybenzylisothiocyanate, Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy-, 1-(isothiocyanatomethyl)-2,3-dimethoxy-benzene
| Molecular Formula | C10H11NO2S |
|---|---|
| Molecular Weight | 209.05 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 209.05106 |
| Heavy Atoms | 14 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 34964-55-1 |
|---|---|
| SMILES | COC1=CC=CC(=C1OC)CN=C=S |
| InChIKey | HLXLDIINPAOCAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,3-Dimethoxybenzyl isothiocyanate (CAS 34964-55-1), with molecular formula C10H11NO2S and molecular weight 209.05 g/mol. IUPAC: 1-(isothiocyanatomethyl)-2,3-dimethoxybenzene.
Chemical Property Profile of 2,3-Dimethoxybenzyl isothiocyanate
Property Insights of 2,3-Dimethoxybenzyl isothiocyanate
The XLogP value of 3.2 indicates that 2,3-Dimethoxybenzyl 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 2,3-Dimethoxybenzyl isothiocyanate. Following Lipinski's Rule of Five, 2,3-Dimethoxybenzyl 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 2,3-Dimethoxybenzyl isothiocyanate?
The CAS number of 2,3-Dimethoxybenzyl isothiocyanate is 34964-55-1.
What is the molecular formula of 2,3-Dimethoxybenzyl isothiocyanate?
The molecular formula of 2,3-Dimethoxybenzyl isothiocyanate is C10H11NO2S.
What is the molecular weight of 2,3-Dimethoxybenzyl isothiocyanate?
The molecular weight of 2,3-Dimethoxybenzyl isothiocyanate is 209.05 g/mol.
Where can I buy 2,3-Dimethoxybenzyl isothiocyanate?
You can request a quote for 2,3-Dimethoxybenzyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3-Dimethoxybenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,3-Dimethoxybenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.