Methyl 3-methyl-a,g-dioxo-benzenebutanoate
TL;DR: Methyl 3-methyl-a,g-dioxo-benzenebutanoate (CAS 501653-38-9) is a chemical compound with molecular formula C12H12O4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-methylphenyl)-2,4-dioxobutanoate
Also Known As: Methyl 3-methyl-a,g-dioxo-benzenebutanoate, Methyl 2,4-dioxo-4-(m-tolyl)butanoate, 2,4-dioxo-4-m-tolyl-butyric acid methyl ester, Methyl 2,4-dioxo-4-m-tolylbutanoate, methyl 4-(m-tolyl)-2,4-dioxo-butanoate
| Molecular Formula | C12H12O4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 220.07356 |
| Heavy Atoms | 16 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 501653-38-9 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)CC(=O)C(=O)OC |
| InChIKey | PAMYZGYZMQXHKI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-methyl-a,g-dioxo-benzenebutanoate (CAS 501653-38-9), with molecular formula C12H12O4 and molecular weight 220.07 g/mol. IUPAC: methyl 4-(3-methylphenyl)-2,4-dioxobutanoate.
Chemical Property Profile of Methyl 3-methyl-a,g-dioxo-benzenebutanoate
Property Insights of Methyl 3-methyl-a,g-dioxo-benzenebutanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-methyl-a,g-dioxo-benzenebutanoate. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-methyl-a,g-dioxo-benzenebutanoate. Following Lipinski's Rule of Five, Methyl 3-methyl-a,g-dioxo-benzenebutanoate 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 Methyl 3-methyl-a,g-dioxo-benzenebutanoate?
The CAS number of Methyl 3-methyl-a,g-dioxo-benzenebutanoate is 501653-38-9.
What is the molecular formula of Methyl 3-methyl-a,g-dioxo-benzenebutanoate?
The molecular formula of Methyl 3-methyl-a,g-dioxo-benzenebutanoate is C12H12O4.
What is the molecular weight of Methyl 3-methyl-a,g-dioxo-benzenebutanoate?
The molecular weight of Methyl 3-methyl-a,g-dioxo-benzenebutanoate is 220.07 g/mol.
Where can I buy Methyl 3-methyl-a,g-dioxo-benzenebutanoate?
You can request a quote for Methyl 3-methyl-a,g-dioxo-benzenebutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-methyl-a,g-dioxo-benzenebutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-methyl-a,g-dioxo-benzenebutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.