Ethyl 2-isothiocyanato-3-phenylpropanoate
TL;DR: Ethyl 2-isothiocyanato-3-phenylpropanoate (CAS 62246-53-1) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isothiocyanato-3-phenylpropanoate
Also Known As: ethyl 2-isothiocyanato-3-phenylpropanoate, 2-Isothiocyanato-3-phenyl-propionic acid ethyl ester, ethyl 2-isothiocyanato-3-phenyl-propanoate, alpha-Isothiocyanatobenzenepropionic acid ethyl ester
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 268.0 |
Chemical Identifiers
| CAS Number | 62246-53-1 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1)N=C=S |
| InChIKey | YQTZICAZVVTABT-UHFFFAOYSA-N |
Product Overview
Ethyl 2-isothiocyanato-3-phenylpropanoate (CAS 62246-53-1), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: ethyl 2-isothiocyanato-3-phenylpropanoate.
Chemical Property Profile of Ethyl 2-isothiocyanato-3-phenylpropanoate
Property Insights of Ethyl 2-isothiocyanato-3-phenylpropanoate
The XLogP value of 4.0 indicates that Ethyl 2-isothiocyanato-3-phenylpropanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-isothiocyanato-3-phenylpropanoate. Following Lipinski's Rule of Five, Ethyl 2-isothiocyanato-3-phenylpropanoate 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 Ethyl 2-isothiocyanato-3-phenylpropanoate?
The CAS number of Ethyl 2-isothiocyanato-3-phenylpropanoate is 62246-53-1.
What is the molecular formula of Ethyl 2-isothiocyanato-3-phenylpropanoate?
The molecular formula of Ethyl 2-isothiocyanato-3-phenylpropanoate is C12H13NO2S.
What is the molecular weight of Ethyl 2-isothiocyanato-3-phenylpropanoate?
The molecular weight of Ethyl 2-isothiocyanato-3-phenylpropanoate is 235.07 g/mol.
Where can I buy Ethyl 2-isothiocyanato-3-phenylpropanoate?
You can request a quote for Ethyl 2-isothiocyanato-3-phenylpropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-isothiocyanato-3-phenylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-isothiocyanato-3-phenylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.