alpha-Pentylbenzeneacetic acid
TL;DR: alpha-Pentylbenzeneacetic acid (CAS 5558-47-4) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylheptanoic acid
Also Known As: 2-Phenylheptanoic acid, phenylheptanoic acid, Benzeneacetic acid, alpha-pentyl-, HEPTANOIC ACID, 2-PHENYL-, alpha-Pentylbenzeneacetic acid
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 5558-47-4 |
|---|---|
| SMILES | CCCCCC(C1=CC=CC=C1)C(=O)O |
| InChIKey | LHDANYVMYMTDHJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-Pentylbenzeneacetic acid (CAS 5558-47-4), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: 2-phenylheptanoic acid.
Chemical Property Profile of alpha-Pentylbenzeneacetic acid
Property Insights of alpha-Pentylbenzeneacetic acid
The XLogP value of 3.9 indicates that alpha-Pentylbenzeneacetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, alpha-Pentylbenzeneacetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Pentylbenzeneacetic 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 alpha-Pentylbenzeneacetic acid?
The CAS number of alpha-Pentylbenzeneacetic acid is 5558-47-4.
What is the molecular formula of alpha-Pentylbenzeneacetic acid?
The molecular formula of alpha-Pentylbenzeneacetic acid is C13H18O2.
What is the molecular weight of alpha-Pentylbenzeneacetic acid?
The molecular weight of alpha-Pentylbenzeneacetic acid is 206.13 g/mol.
Where can I buy alpha-Pentylbenzeneacetic acid?
You can request a quote for alpha-Pentylbenzeneacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Pentylbenzeneacetic acid?
Yes, KEHONG BIO provides custom synthesis services for alpha-Pentylbenzeneacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.