Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester
TL;DR: Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester (CAS 14223-12-2) is a chemical compound with molecular formula C12H9BrN2O2S and molecular weight 323.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-thiocyanatobut-2-ynyl N-(4-bromophenyl)carbamate
Also Known As: 4-Thiocyanato-2-butynyl p-bromocarbanilate, 4-thiocyanatobut-2-ynyl N-(4-bromophenyl)carbamate, p-Bromocarbanilic acid 4-thiocyanato-2-butynyl ester, 3-(4-bromophenyl)sulfonylprop-2-enenitrile, CARBANILIC ACID, p-BROMO-, 4-THIOCYANATO-2-BUTYNYL ESTER
| Molecular Formula | C12H9BrN2O2S |
|---|---|
| Molecular Weight | 323.96 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 87.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 323.95682 |
| Heavy Atoms | 18 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 14223-12-2 |
|---|---|
| SMILES | C1=CC(=CC=C1NC(=O)OCC#CCSC#N)Br |
| InChIKey | FWKZTWZDAPGSQW-UHFFFAOYSA-N |
Product Overview
Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester (CAS 14223-12-2), with molecular formula C12H9BrN2O2S and molecular weight 323.96 g/mol. IUPAC: 4-thiocyanatobut-2-ynyl N-(4-bromophenyl)carbamate.
Chemical Property Profile of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester
Property Insights of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester
The XLogP value of 3.0 indicates that Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester. Following Lipinski's Rule of Five, Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester has 1 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 Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester?
The CAS number of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester is 14223-12-2.
What is the molecular formula of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester?
The molecular formula of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester is C12H9BrN2O2S.
What is the molecular weight of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester?
The molecular weight of Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester is 323.96 g/mol.
Where can I buy Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester?
You can request a quote for Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester?
Yes, KEHONG BIO provides custom synthesis services for Carbanilic acid, p-bromo-, 4-thiocyanato-2-butynyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.