4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid
TL;DR: 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid (CAS 84736-28-7) is a chemical compound with molecular formula C13H12O6 and molecular weight 264.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid
Also Known As: 4-(1,3-benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid, (Z)-4-(1,3-benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic ac
| Molecular Formula | C13H12O6 |
|---|---|
| Molecular Weight | 264.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 82.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 264.0634 |
| Heavy Atoms | 19 |
| Complexity | 389.0 |
Chemical Identifiers
| CAS Number | 84736-28-7 |
|---|---|
| SMILES | COC(=O)C(=CC1=CC2=C(C=C1)OCO2)CC(=O)O |
| InChIKey | KIBLCRDWYKUFIB-UHFFFAOYSA-N |
Product Overview
4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid (CAS 84736-28-7), with molecular formula C13H12O6 and molecular weight 264.06 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid.
Chemical Property Profile of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid
Property Insights of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid. The TPSA of 82.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid. Following Lipinski's Rule of Five, 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic 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 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid?
The CAS number of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid is 84736-28-7.
What is the molecular formula of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid?
The molecular formula of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid is C13H12O6.
What is the molecular weight of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid?
The molecular weight of 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid is 264.06 g/mol.
Where can I buy 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid?
You can request a quote for 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Benzodioxol-5-yl)-3-methoxycarbonylbut-3-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.