3-chloromuconic acid
TL;DR: 3-chloromuconic acid (CAS 20665-95-6) is a chemical compound with molecular formula C6H5ClO4 and molecular weight 175.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloromuconic acid
3-chlorohexa-2,4-dienedioic acid
Also Known As: 3-chloromuconic acid, 3-Chloro-2,4-hexadienedioic acid, 3-chlorohexa-2,4-dienedioic acid, Benzoyl(cyclohexyloxy)carbonylperoxide, 2,4-Hexadienedioic acid, 3-chloro-
| Molecular Formula | C6H5ClO4 |
|---|---|
| Molecular Weight | 175.99 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 175.98764 |
| Heavy Atoms | 11 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 20665-95-6 |
|---|---|
| SMILES | C(=CC(=O)O)C(=CC(=O)O)Cl |
| InChIKey | ICMVYBXQDUXEEE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-chloromuconic acid (CAS 20665-95-6), with molecular formula C6H5ClO4 and molecular weight 175.99 g/mol. IUPAC: 3-chlorohexa-2,4-dienedioic acid.
Chemical Property Profile of 3-chloromuconic acid
Property Insights of 3-chloromuconic acid
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-chloromuconic acid. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-chloromuconic acid. Following Lipinski's Rule of Five, CID 417 has 2 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 CID 417?
The CAS number of CID 417 is 20665-95-6.
What is the molecular formula of CID 417?
The molecular formula of CID 417 is C6H5ClO4.
What is the molecular weight of CID 417?
The molecular weight of CID 417 is 175.99 g/mol.
Where can I buy CID 417?
You can request a quote for CID 417 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CID 417?
Yes, KEHONG BIO provides custom synthesis services for CID 417 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.