4-p-Toluoylbutyric acid
TL;DR: 4-p-Toluoylbutyric acid (CAS 833-85-2) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(4-methylphenyl)-5-oxopentanoic acid
Also Known As: 4-p-Toluoylbutyric acid, 5-(4-Methylphenyl)-5-oxovaleric acid, 5-(4-Methylphenyl)-5-oxopentanoic acid, 5-Oxo-5-(p-tolyl)pentanoic acid, 4-p-toluoylbutyricacid
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 833-85-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)CCCC(=O)O |
| InChIKey | MCWLCBLXRSXGTF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-p-Toluoylbutyric acid (CAS 833-85-2), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: 5-(4-methylphenyl)-5-oxopentanoic acid.
Chemical Property Profile of 4-p-Toluoylbutyric acid
Property Insights of 4-p-Toluoylbutyric acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-p-Toluoylbutyric acid. With a topological polar surface area (TPSA) of 54.4 Ų, 4-p-Toluoylbutyric acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-p-Toluoylbutyric acid has 1 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 4-p-Toluoylbutyric acid?
The CAS number of 4-p-Toluoylbutyric acid is 833-85-2.
What is the molecular formula of 4-p-Toluoylbutyric acid?
The molecular formula of 4-p-Toluoylbutyric acid is C12H14O3.
What is the molecular weight of 4-p-Toluoylbutyric acid?
The molecular weight of 4-p-Toluoylbutyric acid is 206.09 g/mol.
Where can I buy 4-p-Toluoylbutyric acid?
You can request a quote for 4-p-Toluoylbutyric acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-p-Toluoylbutyric acid?
Yes, KEHONG BIO provides custom synthesis services for 4-p-Toluoylbutyric acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.