4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester
TL;DR: 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester (CAS 331836-45-4) is a chemical compound with molecular formula C19H18BrNO3S and molecular weight 419.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
Also Known As: BAS 00608175, BIM-0002241.P001, 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester, [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate, 4-bromo-2-(4-morpholinylcarbothioyl)phenyl 4-methylbenzoate
| Molecular Formula | C19H18BrNO3S |
|---|---|
| Molecular Weight | 419.02 g/mol |
| LogP | 3.98442 |
| Topological Polar Surface Area | 38.77 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 419.01907 |
| Heavy Atoms | 25 |
| Complexity | 785.7563 |
Chemical Identifiers
| CAS Number | 331836-45-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)C(=S)N3CCOCC3 |
Product Overview
4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester (CAS 331836-45-4), with molecular formula C19H18BrNO3S and molecular weight 419.02 g/mol. IUPAC: [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate.
Chemical Property Profile of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester
Property Insights of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester
The XLogP value of 3.98442 indicates that 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.77 Ų, 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester 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 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester?
The CAS number of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester is 331836-45-4.
What is the molecular formula of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester?
The molecular formula of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester is C19H18BrNO3S.
What is the molecular weight of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester?
The molecular weight of 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester is 419.02 g/mol.
Where can I buy 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester?
You can request a quote for 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-benzoic acid 4-bromo-2-(morpholine-4-carbothioyl)-phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.