咖啡酸乙酯
TL;DR: 咖啡酸乙酯 (CAS 66648-50-8) is a chemical compound with molecular formula C10H9ClO4 and molecular weight 228.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
咖啡酸乙酯
dimethyl 3-chlorobenzene-1,2-dicarboxylate
Also Known As: dimethyl 3-chlorophthalate, dimethyl 3-chlorobenzene-1,2-dicarboxylate, 3-Chlor-phthalsaeure-dimethylester, 1,2-DIMETHYL 3-CHLOROBENZENE-1,2-DICARBOXYLATE, RefChem:338566
| Molecular Formula | C10H9ClO4 |
|---|---|
| Molecular Weight | 228.02 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 228.01894 |
| Heavy Atoms | 15 |
| Complexity | 254.0 |
Chemical Identifiers
| CAS Number | 66648-50-8 |
|---|---|
| SMILES | COC(=O)C1=C(C(=CC=C1)Cl)C(=O)OC |
| InChIKey | KOKARLQQVBKCKH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
咖啡酸乙酯 (CAS 66648-50-8), with molecular formula C10H9ClO4 and molecular weight 228.02 g/mol. IUPAC: dimethyl 3-chlorobenzene-1,2-dicarboxylate.
Chemical Property Profile of 咖啡酸乙酯
Property Insights of 咖啡酸乙酯
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 咖啡酸乙酯. With a topological polar surface area (TPSA) of 52.6 Ų, 咖啡酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 咖啡酸乙酯 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 咖啡酸乙酯?
The CAS number of 咖啡酸乙酯 is 66648-50-8.
What is the molecular formula of 咖啡酸乙酯?
The molecular formula of 咖啡酸乙酯 is C10H9ClO4.
What is the molecular weight of 咖啡酸乙酯?
The molecular weight of 咖啡酸乙酯 is 228.02 g/mol.
Where can I buy 咖啡酸乙酯?
You can request a quote for 咖啡酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 咖啡酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 咖啡酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.