4-苯基丁酸
TL;DR: 4-苯基丁酸 (CAS 1821-12-1) 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.
4-苯基丁酸
4-phenylbutanoic acid
Also Known As: 4-PHENYLBUTYRIC ACID, 4-Phenylbutanoic acid, Benzenebutanoic acid, Benzenebutyric acid, Phenylbutyrate
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 137.0 |
| Melting Point | 47 - 49 °C |
| Boiling Point | 290.00 °C. @ 760.00 mm Hg |
| Solubility | 18 mg/mL |
| Vapor Pressure | 0.000664 [mmHg] |
Chemical Identifiers
| CAS Number | 1821-12-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCCC(=O)O |
| InChIKey | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-苯基丁酸 (CAS 1821-12-1), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: 4-phenylbutanoic acid.
Chemical Property Profile of 4-苯基丁酸
Property Insights of 4-苯基丁酸
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-苯基丁酸. With a topological polar surface area (TPSA) of 37.3 Ų, 4-苯基丁酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯丁酸 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 苯丁酸?
The CAS number of 苯丁酸 is 1821-12-1.
What is the molecular formula of 苯丁酸?
The molecular formula of 苯丁酸 is C10H12O2.
What is the molecular weight of 苯丁酸?
The molecular weight of 苯丁酸 is 164.08 g/mol.
Where can I buy 苯丁酸?
You can request a quote for 苯丁酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯丁酸?
Yes, KEHONG BIO provides custom synthesis services for 苯丁酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.