Diethyl (4-bromobenzylidene)malonate
TL;DR: Diethyl (4-bromobenzylidene)malonate (CAS 22399-01-5) is a chemical compound with molecular formula C14H15BrO4 and molecular weight 326.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-[(4-bromophenyl)methylidene]propanedioate
Also Known As: diethyl (4-bromobenzylidene)malonate, diethyl 2-[(4-bromophenyl)methylidene]propanedioate, Diethyl 2-(4-bromobenzylidene)malonate, 4-Bromobenzylidenemalonic acid diethyl ester, (4-Bromobenzylidene)malonic acid diethyl ester
| Molecular Formula | C14H15BrO4 |
|---|---|
| Molecular Weight | 326.02 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 326.01538 |
| Heavy Atoms | 19 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 22399-01-5 |
|---|---|
| SMILES | CCOC(=O)C(=CC1=CC=C(C=C1)Br)C(=O)OCC |
| InChIKey | AFYSUDAWCPZFEQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl (4-bromobenzylidene)malonate (CAS 22399-01-5), with molecular formula C14H15BrO4 and molecular weight 326.02 g/mol. IUPAC: diethyl 2-[(4-bromophenyl)methylidene]propanedioate.
Chemical Property Profile of Diethyl (4-bromobenzylidene)malonate
Property Insights of Diethyl (4-bromobenzylidene)malonate
The XLogP value of 4.0 indicates that Diethyl (4-bromobenzylidene)malonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl (4-bromobenzylidene)malonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl (4-bromobenzylidene)malonate has 0 hydrogen bond donor(s) and 4 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 Diethyl (4-bromobenzylidene)malonate?
The CAS number of Diethyl (4-bromobenzylidene)malonate is 22399-01-5.
What is the molecular formula of Diethyl (4-bromobenzylidene)malonate?
The molecular formula of Diethyl (4-bromobenzylidene)malonate is C14H15BrO4.
What is the molecular weight of Diethyl (4-bromobenzylidene)malonate?
The molecular weight of Diethyl (4-bromobenzylidene)malonate is 326.02 g/mol.
Where can I buy Diethyl (4-bromobenzylidene)malonate?
You can request a quote for Diethyl (4-bromobenzylidene)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl (4-bromobenzylidene)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl (4-bromobenzylidene)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.