Procaine isothiocyanate
TL;DR: Procaine isothiocyanate (CAS 129083-49-4) is a chemical compound with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(diethylamino)ethyl 4-isothiocyanatobenzoate
Also Known As: Procaine isothiocyanate, PRIT, (3H)-Prit, 2-(Diethylamino)ethyl 4-isothiocyanatobenzoate, 2-diethylaminoethyl 4-isothiocyanatobenzoate
| Molecular Formula | C14H18N2O2S |
|---|---|
| Molecular Weight | 278.11 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 74.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 278.1089 |
| Heavy Atoms | 19 |
| Complexity | 317.0 |
Chemical Identifiers
| CAS Number | 129083-49-4 |
|---|---|
| SMILES | CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=C=S |
| InChIKey | OEWIYUQCPIHWHB-UHFFFAOYSA-N |
Product Overview
Procaine isothiocyanate (CAS 129083-49-4), with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol. IUPAC: 2-(diethylamino)ethyl 4-isothiocyanatobenzoate.
Chemical Property Profile of Procaine isothiocyanate
Property Insights of Procaine isothiocyanate
The XLogP value of 4.0 indicates that Procaine isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Procaine isothiocyanate. Following Lipinski's Rule of Five, Procaine isothiocyanate has 0 hydrogen bond donor(s) and 5 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 Procaine isothiocyanate?
The CAS number of Procaine isothiocyanate is 129083-49-4.
What is the molecular formula of Procaine isothiocyanate?
The molecular formula of Procaine isothiocyanate is C14H18N2O2S.
What is the molecular weight of Procaine isothiocyanate?
The molecular weight of Procaine isothiocyanate is 278.11 g/mol.
Where can I buy Procaine isothiocyanate?
You can request a quote for Procaine isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Procaine isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Procaine isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.