IFLab1_000548
TL;DR: IFLab1_000548 (CAS 201733-67-7) is a chemical compound with molecular formula C12H13N3OS and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
Also Known As: IFLab1_000548, IDI1_008767, BAS 01279542, AE-848/11419475, 1,2,3,4-Tetrahydro-4,4-dimethyl-2-oxo-6-(2-propen-1-ylthio)-3,5-pyridinedicarbonitrile
| Molecular Formula | C12H13N3OS |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 1.93656 |
| Topological Polar Surface Area | 76.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.07793 |
| Heavy Atoms | 17 |
| Complexity | 465.12286 |
Chemical Identifiers
| CAS Number | 201733-67-7 |
|---|---|
| SMILES | CC1(C(C(=O)NC(=C1C#N)SCC=C)C#N)C |
Product Overview
IFLab1_000548 (CAS 201733-67-7), with molecular formula C12H13N3OS and molecular weight 247.08 g/mol. IUPAC: 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.
Chemical Property Profile of IFLab1_000548
Property Insights of IFLab1_000548
The XLogP value of 1.93656 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IFLab1_000548. The TPSA of 76.68 Ų falls within the moderate polarity range, balancing permeability and solubility for IFLab1_000548. Following Lipinski's Rule of Five, IFLab1_000548 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 IFLab1_000548?
The CAS number of IFLab1_000548 is 201733-67-7.
What is the molecular formula of IFLab1_000548?
The molecular formula of IFLab1_000548 is C12H13N3OS.
What is the molecular weight of IFLab1_000548?
The molecular weight of IFLab1_000548 is 247.08 g/mol.
Where can I buy IFLab1_000548?
You can request a quote for IFLab1_000548 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_000548?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_000548 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.