3-Phenylbutyric acid
TL;DR: 3-Phenylbutyric acid (CAS 4593-90-2) is a chemical compound with molecular formula C10H12O2 and molecular weight 164.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylbutanoic acid
Also Known As: 3-Phenylbutanoic acid, 3-PHENYLBUTYRIC ACID, 3-Phenylbutyrate, b-Phenylbutyrate, 3-phenylbutanoate
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 148.0 |
| Melting Point | 39 - 37 °C |
Chemical Identifiers
| CAS Number | 4593-90-2 |
|---|---|
| SMILES | CC(CC(=O)O)C1=CC=CC=C1 |
| InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Phenylbutyric acid (CAS 4593-90-2), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: 3-phenylbutanoic acid.
Chemical Property Profile of 3-Phenylbutyric acid
Property Insights of 3-Phenylbutyric acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Phenylbutyric acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Phenylbutyric acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenylbutyric acid has 1 hydrogen bond donor(s) and 2 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 3-Phenylbutyric acid?
The CAS number of 3-Phenylbutyric acid is 4593-90-2.
What is the molecular formula of 3-Phenylbutyric acid?
The molecular formula of 3-Phenylbutyric acid is C10H12O2.
What is the molecular weight of 3-Phenylbutyric acid?
The molecular weight of 3-Phenylbutyric acid is 164.08 g/mol.
Where can I buy 3-Phenylbutyric acid?
You can request a quote for 3-Phenylbutyric acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenylbutyric acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenylbutyric acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.