Heptanoic acid, 7-fluoro-, ethyl ester
TL;DR: Heptanoic acid, 7-fluoro-, ethyl ester (CAS 459-95-0) is a chemical compound with molecular formula C9H17FO2 and molecular weight 176.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 7-fluoroheptanoate
Also Known As: Ethyl 7-fluoroheptanoate, starbld0041171, Heptanoic acid, 7-fluoro-, ethyl ester, 4-02-00-00964 (Beilstein Handbook Reference), BRN 1759470
| Molecular Formula | C9H17FO2 |
|---|---|
| Molecular Weight | 176.12 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 176.12126 |
| Heavy Atoms | 12 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 459-95-0 |
|---|---|
| SMILES | CCOC(=O)CCCCCCF |
| InChIKey | SKMWCNFDCIXKTN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heptanoic acid, 7-fluoro-, ethyl ester (CAS 459-95-0), with molecular formula C9H17FO2 and molecular weight 176.12 g/mol. IUPAC: ethyl 7-fluoroheptanoate.
Chemical Property Profile of Heptanoic acid, 7-fluoro-, ethyl ester
Property Insights of Heptanoic acid, 7-fluoro-, ethyl ester
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Heptanoic acid, 7-fluoro-, ethyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Heptanoic acid, 7-fluoro-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptanoic acid, 7-fluoro-, ethyl ester has 0 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 Heptanoic acid, 7-fluoro-, ethyl ester?
The CAS number of Heptanoic acid, 7-fluoro-, ethyl ester is 459-95-0.
What is the molecular formula of Heptanoic acid, 7-fluoro-, ethyl ester?
The molecular formula of Heptanoic acid, 7-fluoro-, ethyl ester is C9H17FO2.
What is the molecular weight of Heptanoic acid, 7-fluoro-, ethyl ester?
The molecular weight of Heptanoic acid, 7-fluoro-, ethyl ester is 176.12 g/mol.
Where can I buy Heptanoic acid, 7-fluoro-, ethyl ester?
You can request a quote for Heptanoic acid, 7-fluoro-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptanoic acid, 7-fluoro-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Heptanoic acid, 7-fluoro-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.