Coumarin, 3-acetoacetyl-
TL;DR: Coumarin, 3-acetoacetyl- (CAS 13252-79-4) is a chemical compound with molecular formula C13H10O4 and molecular weight 230.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-oxochromen-3-yl)butane-1,3-dione
Also Known As: 3-Acetoacetylcoumarin, Coumarin, 3-acetoacetyl-, 1-(2-oxochromen-3-yl)butane-1,3-dione, 3-(1,3-Dioxobutyl)-2H-1-benzopyran-2-one, 1-(2-oxo-2H-chromen-3-yl)butane-1,3-dione
| Molecular Formula | C13H10O4 |
|---|---|
| Molecular Weight | 230.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 230.0579 |
| Heavy Atoms | 17 |
| Complexity | 394.0 |
Chemical Identifiers
| CAS Number | 13252-79-4 |
|---|---|
| SMILES | CC(=O)CC(=O)C1=CC2=CC=CC=C2OC1=O |
| InChIKey | AZAIGYUDADTJHD-UHFFFAOYSA-N |
Product Overview
Coumarin, 3-acetoacetyl- (CAS 13252-79-4), with molecular formula C13H10O4 and molecular weight 230.06 g/mol. IUPAC: 1-(2-oxochromen-3-yl)butane-1,3-dione.
Chemical Property Profile of Coumarin, 3-acetoacetyl-
Property Insights of Coumarin, 3-acetoacetyl-
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Coumarin, 3-acetoacetyl-. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Coumarin, 3-acetoacetyl-. Following Lipinski's Rule of Five, Coumarin, 3-acetoacetyl- 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 Coumarin, 3-acetoacetyl-?
The CAS number of Coumarin, 3-acetoacetyl- is 13252-79-4.
What is the molecular formula of Coumarin, 3-acetoacetyl-?
The molecular formula of Coumarin, 3-acetoacetyl- is C13H10O4.
What is the molecular weight of Coumarin, 3-acetoacetyl-?
The molecular weight of Coumarin, 3-acetoacetyl- is 230.06 g/mol.
Where can I buy Coumarin, 3-acetoacetyl-?
You can request a quote for Coumarin, 3-acetoacetyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coumarin, 3-acetoacetyl-?
Yes, KEHONG BIO provides custom synthesis services for Coumarin, 3-acetoacetyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.