1,3-丁二烯-1,1,4-三甲酸
TL;DR: 1,3-丁二烯-1,1,4-三甲酸 (CAS 59826-67-4) is a chemical compound with molecular formula C7H6O6 and molecular weight 186.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-丁二烯-1,1,4-三甲酸
buta-1,3-diene-1,1,4-tricarboxylic acid
Also Known As: 1,3-Butadiene-1,1,4-tricarboxylic acid, buta-1,3-diene-1,1,4-tricarboxylic acid, RefChem:1052737
| Molecular Formula | C7H6O6 |
|---|---|
| Molecular Weight | 186.02 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 186.01643 |
| Heavy Atoms | 13 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 59826-67-4 |
|---|---|
| SMILES | C(=CC(=O)O)C=C(C(=O)O)C(=O)O |
| InChIKey | SLUDRBHRUDRZJZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-丁二烯-1,1,4-三甲酸 (CAS 59826-67-4), with molecular formula C7H6O6 and molecular weight 186.02 g/mol. IUPAC: buta-1,3-diene-1,1,4-tricarboxylic acid.
Chemical Property Profile of 1,3-丁二烯-1,1,4-三甲酸
Property Insights of 1,3-丁二烯-1,1,4-三甲酸
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-丁二烯-1,1,4-三甲酸. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-丁二烯-1,1,4-三甲酸. Following Lipinski's Rule of Five, 1,3-丁二烯-1,1,4-三甲酸 has 3 hydrogen bond donor(s) and 6 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 1,3-丁二烯-1,1,4-三甲酸?
The CAS number of 1,3-丁二烯-1,1,4-三甲酸 is 59826-67-4.
What is the molecular formula of 1,3-丁二烯-1,1,4-三甲酸?
The molecular formula of 1,3-丁二烯-1,1,4-三甲酸 is C7H6O6.
What is the molecular weight of 1,3-丁二烯-1,1,4-三甲酸?
The molecular weight of 1,3-丁二烯-1,1,4-三甲酸 is 186.02 g/mol.
Where can I buy 1,3-丁二烯-1,1,4-三甲酸?
You can request a quote for 1,3-丁二烯-1,1,4-三甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-丁二烯-1,1,4-三甲酸?
Yes, KEHONG BIO provides custom synthesis services for 1,3-丁二烯-1,1,4-三甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.