Pent-4-enyl 3-chlorobenzoate
TL;DR: Pent-4-enyl 3-chlorobenzoate (CAS 99893-72-8) is a chemical compound with molecular formula C12H13ClO2 and molecular weight 224.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pent-4-enyl 3-chlorobenzoate
Also Known As: pent-4-enyl 3-chlorobenzoate, pent-4-en-1-yl 3-chlorobenzoate, Benzoic acid, 3-chloro, 4-pentenyl ester
| Molecular Formula | C12H13ClO2 |
|---|---|
| Molecular Weight | 224.06 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 224.06041 |
| Heavy Atoms | 15 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 99893-72-8 |
|---|---|
| SMILES | C=CCCCOC(=O)C1=CC(=CC=C1)Cl |
| InChIKey | RDVBXOHTBOIYCP-UHFFFAOYSA-N |
Product Overview
Pent-4-enyl 3-chlorobenzoate (CAS 99893-72-8), with molecular formula C12H13ClO2 and molecular weight 224.06 g/mol. IUPAC: pent-4-enyl 3-chlorobenzoate.
Chemical Property Profile of Pent-4-enyl 3-chlorobenzoate
Property Insights of Pent-4-enyl 3-chlorobenzoate
The XLogP value of 3.9 indicates that Pent-4-enyl 3-chlorobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Pent-4-enyl 3-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pent-4-enyl 3-chlorobenzoate has 0 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 Pent-4-enyl 3-chlorobenzoate?
The CAS number of Pent-4-enyl 3-chlorobenzoate is 99893-72-8.
What is the molecular formula of Pent-4-enyl 3-chlorobenzoate?
The molecular formula of Pent-4-enyl 3-chlorobenzoate is C12H13ClO2.
What is the molecular weight of Pent-4-enyl 3-chlorobenzoate?
The molecular weight of Pent-4-enyl 3-chlorobenzoate is 224.06 g/mol.
Where can I buy Pent-4-enyl 3-chlorobenzoate?
You can request a quote for Pent-4-enyl 3-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pent-4-enyl 3-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pent-4-enyl 3-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.