3-(1,3-Benzodioxol-5-yl)pentanedioic acid
TL;DR: 3-(1,3-Benzodioxol-5-yl)pentanedioic acid (CAS 158471-13-7) is a chemical compound with molecular formula C12H12O6 and molecular weight 252.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-yl)pentanedioic acid
Also Known As: 3-(1,3-dioxaindan-5-yl)pentanedioic acid, 3-(1,3-benzodioxol-5-yl)pentanedioic acid, 3-(1,3-benzodioxol-5-yl)glutaric acid, 3-(2h-1,3-benzodioxol-5-yl)pentanedioic acid, Pentanedioic acid, 3-(1,3-benzodioxol-5-yl)-
| Molecular Formula | C12H12O6 |
|---|---|
| Molecular Weight | 252.06 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 93.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 252.06339 |
| Heavy Atoms | 18 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 158471-13-7 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)CC(=O)O |
| InChIKey | YTHTZFVMCLFBDB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(1,3-Benzodioxol-5-yl)pentanedioic acid (CAS 158471-13-7), with molecular formula C12H12O6 and molecular weight 252.06 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)pentanedioic acid.
Chemical Property Profile of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid
Property Insights of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-Benzodioxol-5-yl)pentanedioic acid. The TPSA of 93.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-Benzodioxol-5-yl)pentanedioic acid. Following Lipinski's Rule of Five, 3-(1,3-Benzodioxol-5-yl)pentanedioic acid has 2 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-yl)pentanedioic acid?
The CAS number of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid is 158471-13-7.
What is the molecular formula of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid?
The molecular formula of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid is C12H12O6.
What is the molecular weight of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid?
The molecular weight of 3-(1,3-Benzodioxol-5-yl)pentanedioic acid is 252.06 g/mol.
Where can I buy 3-(1,3-Benzodioxol-5-yl)pentanedioic acid?
You can request a quote for 3-(1,3-Benzodioxol-5-yl)pentanedioic 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-yl)pentanedioic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzodioxol-5-yl)pentanedioic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.