Isothiocyanic acid, p-dimethylaminophenyl ester
TL;DR: Isothiocyanic acid, p-dimethylaminophenyl ester (CAS 2131-64-8) is a chemical compound with molecular formula C9H10N2S and molecular weight 178.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-N,N-dimethylaniline
Also Known As: 4-(Dimethylamino)phenyl isothiocyanate, 4-Isothiocyanato-N,N-dimethylaniline, 4-dimethylaminophenyl isothiocyanate, 4-(N,N-Dimethylamino)phenyl isothiocyanate, Benzenamine,N-dimethyl-
| Molecular Formula | C9H10N2S |
|---|---|
| Molecular Weight | 178.06 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 47.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 178.05647 |
| Heavy Atoms | 12 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 2131-64-8 |
|---|---|
| SMILES | CN(C)C1=CC=C(C=C1)N=C=S |
| InChIKey | HRDJPEMAGYHSJR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isothiocyanic acid, p-dimethylaminophenyl ester (CAS 2131-64-8), with molecular formula C9H10N2S and molecular weight 178.06 g/mol. IUPAC: 4-isothiocyanato-N,N-dimethylaniline.
Chemical Property Profile of Isothiocyanic acid, p-dimethylaminophenyl ester
Property Insights of Isothiocyanic acid, p-dimethylaminophenyl ester
The XLogP value of 4.0 indicates that Isothiocyanic acid, p-dimethylaminophenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.7 Ų, Isothiocyanic acid, p-dimethylaminophenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothiocyanic acid, p-dimethylaminophenyl ester has 0 hydrogen bond donor(s) and 3 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 Isothiocyanic acid, p-dimethylaminophenyl ester?
The CAS number of Isothiocyanic acid, p-dimethylaminophenyl ester is 2131-64-8.
What is the molecular formula of Isothiocyanic acid, p-dimethylaminophenyl ester?
The molecular formula of Isothiocyanic acid, p-dimethylaminophenyl ester is C9H10N2S.
What is the molecular weight of Isothiocyanic acid, p-dimethylaminophenyl ester?
The molecular weight of Isothiocyanic acid, p-dimethylaminophenyl ester is 178.06 g/mol.
Where can I buy Isothiocyanic acid, p-dimethylaminophenyl ester?
You can request a quote for Isothiocyanic acid, p-dimethylaminophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothiocyanic acid, p-dimethylaminophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Isothiocyanic acid, p-dimethylaminophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.