1,3-Diketone B
TL;DR: 1,3-Diketone B (CAS 317333-47-4) is a chemical compound with molecular formula C26H26N2O4S and molecular weight 462.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[3-benzyl-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
Also Known As: 1,3-Diketone B, 1,3-Propanedione, 1-(3-((1,1-dioxido-2-isothiazolidinyl)methyl)-5-(phenylmethyl)phenyl)-3-(4-methyl-2-pyridinyl)-, 1,3-Propanedione, 1-[3-[(1,1-dioxido-2-isothiazolidinyl)methyl]-5-(phenylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)-, 1,3-Propanedione,1-[3-[(1,1-dioxido-2-isothiazolidinyl)methyl]-5-(phenylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)-, 1-[3-benzyl-5-(1,1-dioxo-isothiazolidin-2-ylmethyl)phenyl]-3-(4-methylpyridin-2-yl)propane-1,3-dione
| Molecular Formula | C26H26N2O4S |
|---|---|
| Molecular Weight | 462.16 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 92.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 462.16132 |
| Heavy Atoms | 33 |
| Complexity | 787.0 |
Chemical Identifiers
| CAS Number | 317333-47-4 |
|---|---|
| SMILES | CC1=CC(=NC=C1)C(=O)CC(=O)C2=CC(=CC(=C2)CN3CCCS3(=O)=O)CC4=CC=CC=C4 |
| InChIKey | YMOIOKWCVVIHMV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diketone B (CAS 317333-47-4), with molecular formula C26H26N2O4S and molecular weight 462.16 g/mol. IUPAC: 1-[3-benzyl-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.
Chemical Property Profile of 1,3-Diketone B
Property Insights of 1,3-Diketone B
The XLogP value of 3.9 indicates that 1,3-Diketone B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Diketone B. Following Lipinski's Rule of Five, 1,3-Diketone B has 0 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 1,3-Diketone B?
The CAS number of 1,3-Diketone B is 317333-47-4.
What is the molecular formula of 1,3-Diketone B?
The molecular formula of 1,3-Diketone B is C26H26N2O4S.
What is the molecular weight of 1,3-Diketone B?
The molecular weight of 1,3-Diketone B is 462.16 g/mol.
Where can I buy 1,3-Diketone B?
You can request a quote for 1,3-Diketone B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diketone B?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diketone B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.