11N-831
TL;DR: 11N-831 (CAS 82349-56-2) is a chemical compound with molecular formula C13H12O4 and molecular weight 232.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethylidene)pentane-2,4-dione
Also Known As: 3-(1,3-benzodioxol-5-ylmethylidene)pentane-2,4-dione, 3-(Benzo[d][1,3]dioxol-5-ylmethylene)pentane-2,4-dione, 3-(1,3-benzodioxol-5-ylmethylene)-2,4-pentanedione, 3-[(2H-1,3-benzodioxol-5-yl)methylidene]pentane-2,4-dione, 3-(3,4-Methylenedioxyphenyl)methylenepentane-2,4-dione
| Molecular Formula | C13H12O4 |
|---|---|
| Molecular Weight | 232.07 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 232.07356 |
| Heavy Atoms | 17 |
| Complexity | 342.0 |
Chemical Identifiers
| CAS Number | 82349-56-2 |
|---|---|
| SMILES | CC(=O)C(=CC1=CC2=C(C=C1)OCO2)C(=O)C |
| InChIKey | ZTUATTROAWGFAW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
11N-831 (CAS 82349-56-2), with molecular formula C13H12O4 and molecular weight 232.07 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethylidene)pentane-2,4-dione.
Chemical Property Profile of 11N-831
Property Insights of 11N-831
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 11N-831. With a topological polar surface area (TPSA) of 52.6 Ų, 11N-831 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 11N-831 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 11N-831?
The CAS number of 11N-831 is 82349-56-2.
What is the molecular formula of 11N-831?
The molecular formula of 11N-831 is C13H12O4.
What is the molecular weight of 11N-831?
The molecular weight of 11N-831 is 232.07 g/mol.
Where can I buy 11N-831?
You can request a quote for 11N-831 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11N-831?
Yes, KEHONG BIO provides custom synthesis services for 11N-831 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.