1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester
TL;DR: 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester (CAS 127437-29-0) is a chemical compound with molecular formula C12H13BrO4 and molecular weight 299.99973 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
diethyl 5-bromobenzene-1,3-dicarboxylate
Also Known As: Diethyl 5-bromoisophthalate, Diethyl 5-bromobenzene-1,3-dicarboxylate, Diethyl5-bromoisophthalate, 5342AA, 5-Bromoisophthalic acid diethyl ester
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H13BrO4 |
| Molecular Weight | 299.99973 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 299.99973 Da |
| Heavy Atoms | 17 |
| Complexity | 254.0 |
| SMILES | CCOC(=O)C1=CC(=CC(=C1)Br)C(=O)OCC |
| InChIKey | ZDFHATYWKREQJF-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester
Property Insights of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester
The XLogP value of 3.1 indicates that 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester 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
What is the CAS number of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester?
The CAS number of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester is 127437-29-0.
What is the molecular formula of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester?
The molecular formula of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester is C12H13BrO4.
What is the molecular weight of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester?
The molecular weight of 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester is 299.99973 g/mol.
Where can I buy 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester?
You can request a quote for 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester?
Yes, CoreyChem provides custom synthesis services for 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.