Methanone, phenyl-4-pyrimidinyl-
TL;DR: Methanone, phenyl-4-pyrimidinyl- (CAS 68017-44-7) is a chemical compound with molecular formula C12H11ClFN3OS and molecular weight 299.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chloro-2-fluorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
Also Known As: Methanone, phenyl-4-pyrimidinyl-, 1H-(1,2,4)Triazolo(1,2-a)pyridazin-1-one, 2-(4-chloro-2-fluorophenyl)hexahydro-3-thioxo-, 2-(4-Chloro-2-Fluorophenyl)Hexahydro-3-Thioxo-1H-(1,2,4)Triazolo(1,2-a)Pyridazin-1-One, 2-(4-chloro-2-fluorophenyl)-3-thioxohexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-1-one, 2-(4-chloro-2-fluorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
| Molecular Formula | C12H11ClFN3OS |
|---|---|
| Molecular Weight | 299.03 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 299.02954 |
| Heavy Atoms | 19 |
| Complexity | 410.0 |
Chemical Identifiers
| CAS Number | 68017-44-7 |
|---|---|
| SMILES | C1CCN2C(=S)N(C(=O)N2C1)C3=C(C=C(C=C3)Cl)F |
| InChIKey | BAAWTKLNAOGFSM-UHFFFAOYSA-N |
Product Overview
Methanone, phenyl-4-pyrimidinyl- (CAS 68017-44-7), with molecular formula C12H11ClFN3OS and molecular weight 299.03 g/mol. IUPAC: 2-(4-chloro-2-fluorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
Chemical Property Profile of Methanone, phenyl-4-pyrimidinyl-
Property Insights of Methanone, phenyl-4-pyrimidinyl-
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methanone, phenyl-4-pyrimidinyl-. With a topological polar surface area (TPSA) of 58.9 Ų, Methanone, phenyl-4-pyrimidinyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methanone, phenyl-4-pyrimidinyl- has 0 hydrogen bond donor(s) and 3 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 Methanone, phenyl-4-pyrimidinyl-?
The CAS number of Methanone, phenyl-4-pyrimidinyl- is 68017-44-7.
What is the molecular formula of Methanone, phenyl-4-pyrimidinyl-?
The molecular formula of Methanone, phenyl-4-pyrimidinyl- is C12H11ClFN3OS.
What is the molecular weight of Methanone, phenyl-4-pyrimidinyl-?
The molecular weight of Methanone, phenyl-4-pyrimidinyl- is 299.03 g/mol.
Where can I buy Methanone, phenyl-4-pyrimidinyl-?
You can request a quote for Methanone, phenyl-4-pyrimidinyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methanone, phenyl-4-pyrimidinyl-?
Yes, KEHONG BIO provides custom synthesis services for Methanone, phenyl-4-pyrimidinyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.