1,3-Butanedione, 1,1'-(1,4-phenylene)bis-
TL;DR: 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- (CAS 57291-95-9) is a chemical compound with molecular formula C14H14O4 and molecular weight 246.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[4-(3-oxobutanoyl)phenyl]butane-1,3-dione
Also Known As: terephthaloyldiacetone, 1,4-Bis-acetoacetyl-benzol, 1-[4-(3-oxobutanoyl)phenyl]butane-1,3-dione, 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-, 1,1'-(1,4-Phenylene)bis(butane-1,3-dione)
| Molecular Formula | C14H14O4 |
|---|---|
| Molecular Weight | 246.09 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 68.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 246.0892 |
| Heavy Atoms | 18 |
| Complexity | 326.0 |
Chemical Identifiers
| CAS Number | 57291-95-9 |
|---|---|
| SMILES | CC(=O)CC(=O)C1=CC=C(C=C1)C(=O)CC(=O)C |
| InChIKey | LYPRUFUGDJOUNU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Butanedione, 1,1'-(1,4-phenylene)bis- (CAS 57291-95-9), with molecular formula C14H14O4 and molecular weight 246.09 g/mol. IUPAC: 1-[4-(3-oxobutanoyl)phenyl]butane-1,3-dione.
Chemical Property Profile of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-
Property Insights of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-. The TPSA of 68.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-. Following Lipinski's Rule of Five, 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- 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 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-?
The CAS number of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- is 57291-95-9.
What is the molecular formula of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-?
The molecular formula of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- is C14H14O4.
What is the molecular weight of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-?
The molecular weight of 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- is 246.09 g/mol.
Where can I buy 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-?
You can request a quote for 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Butanedione, 1,1'-(1,4-phenylene)bis-?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Butanedione, 1,1'-(1,4-phenylene)bis- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.