4-Phenylbutyric Acid
TL;DR: 4-Phenylbutyric Acid (CAS 1821-12-1) is a chemical compound with molecular formula C10H12O2 and molecular weight 164.08372 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-phenylbutanoic acid
Also Known As: 4-PHENYLBUTYRIC ACID, 4-Phenylbutanoic acid, Benzenebutanoic acid, Benzenebutyric acid, Phenylbutyrate
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.08372 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 164.08372 Da |
| Heavy Atoms | 12 |
| Complexity | 137.0 |
| Melting Point | 47 - 49 °C |
| Boiling Point | 290.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.000664 [mmHg] |
| Solubility | 18 mg/mL |
| SMILES | C1=CC=C(C=C1)CCCC(=O)O |
| InChIKey | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
Product Description
Applications: 4-Phenylbutyric Acid is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A pharmaceutical intermediate supplied by CoreyChem, 4-Phenylbutyric Acid (CAS 1821-12-1) has the molecular formula C10H12O2 and a molecular weight of 164.08 g/mol. Reported properties include a solubility: 18 mg/mL. Synonyms include 4-PHENYLBUTYRIC ACID and 4-Phenylbutanoic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Phenylbutyric Acid
Property Insights of 4-Phenylbutyric Acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Phenylbutyric Acid. With a topological polar surface area (TPSA) of 37.3 Ų, 4-Phenylbutyric Acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-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
What is the CAS number of 4-Phenylbutyric Acid?
The CAS number of 4-Phenylbutyric Acid is 1821-12-1.
What is the molecular formula of 4-Phenylbutyric Acid?
The molecular formula of 4-Phenylbutyric Acid is C10H12O2.
What is the molecular weight of 4-Phenylbutyric Acid?
The molecular weight of 4-Phenylbutyric Acid is 164.08372 g/mol.
What are the applications of 4-Phenylbutyric Acid?
4-Phenylbutyric Acid is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 4-Phenylbutyric Acid?
You can request a quote for 4-Phenylbutyric Acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Phenylbutyric Acid?
Yes, CoreyChem provides custom synthesis services for 4-Phenylbutyric Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.