1,3-Benzodioxole-5-carboxylic acid
TL;DR: 1,3-Benzodioxole-5-carboxylic acid (CAS 94-53-1) is a chemical compound with molecular formula C8H6O4 and molecular weight 166.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-benzodioxole-5-carboxylic acid
Also Known As: PIPERONYLIC ACID, 1,3-Benzodioxole-5-carboxylic acid, Heliotropic acid, Benzo[d][1,3]dioxole-5-carboxylic acid, heliotropicacid
| Molecular Formula | C8H6O4 |
|---|---|
| Molecular Weight | 166.03 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 166.02661 |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
| Melting Point | 229 °C |
Chemical Identifiers
| CAS Number | 94-53-1 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)O |
| InChIKey | VDVJGIYXDVPQLP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzodioxole-5-carboxylic acid (CAS 94-53-1), with molecular formula C8H6O4 and molecular weight 166.03 g/mol. IUPAC: 1,3-benzodioxole-5-carboxylic acid.
Chemical Property Profile of 1,3-Benzodioxole-5-carboxylic acid
Property Insights of 1,3-Benzodioxole-5-carboxylic acid
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzodioxole-5-carboxylic acid. With a topological polar surface area (TPSA) of 55.8 Ų, 1,3-Benzodioxole-5-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodioxole-5-carboxylic acid has 1 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-Benzodioxole-5-carboxylic acid?
The CAS number of 1,3-Benzodioxole-5-carboxylic acid is 94-53-1.
What is the molecular formula of 1,3-Benzodioxole-5-carboxylic acid?
The molecular formula of 1,3-Benzodioxole-5-carboxylic acid is C8H6O4.
What is the molecular weight of 1,3-Benzodioxole-5-carboxylic acid?
The molecular weight of 1,3-Benzodioxole-5-carboxylic acid is 166.03 g/mol.
Where can I buy 1,3-Benzodioxole-5-carboxylic acid?
You can request a quote for 1,3-Benzodioxole-5-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodioxole-5-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxole-5-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.