3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
TL;DR: 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid (CAS 96548-65-1) is a chemical compound with molecular formula C13H14O6 and molecular weight 266.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
Also Known As: 3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid, (1,3-benzodioxol-5-ylmethyl)-butanedioic acid, 1-methyl ester, methyl 2-carboxymethyl-3-(3,4-methylenedioxyphenyl)propionate, 3-[(2H-1,3-Benzodioxol-5-yl)methyl]-4-methoxy-4-oxobutanoic acid, Butanedioic acid, (1,3-benzodioxol-5-ylmethyl)-, 1-methyl ester
| Molecular Formula | C13H14O6 |
|---|---|
| Molecular Weight | 266.08 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 82.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 266.07904 |
| Heavy Atoms | 19 |
| Complexity | 342.0 |
Chemical Identifiers
| CAS Number | 96548-65-1 |
|---|---|
| SMILES | COC(=O)C(CC1=CC2=C(C=C1)OCO2)CC(=O)O |
| InChIKey | FFMSTQGYTSQYCT-UHFFFAOYSA-N |
Product Overview
3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid (CAS 96548-65-1), with molecular formula C13H14O6 and molecular weight 266.08 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid.
Chemical Property Profile of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
Property Insights of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid. The TPSA of 82.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid. Following Lipinski's Rule of Five, 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid has 1 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 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The CAS number of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid is 96548-65-1.
What is the molecular formula of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The molecular formula of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid is C13H14O6.
What is the molecular weight of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
The molecular weight of 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid is 266.08 g/mol.
Where can I buy 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
You can request a quote for 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.