![CAS 217661-99-9 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/217661-99-9.gif)
CAS RN: 217661-99-9
1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250811 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS217661-99-9
- Purity/Analytical Methods: >99.0%
217661-99-9 / 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
Basic Information
CAS
217661-99-9
Multi CAS
No
Molecular Formula
C13H11FN2OS
Molecular Weight
262.300000
Exact Mass
262.057612
SMILES
CSC1=NC=CC(=N1)CC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKey
PQFVLCBGDSDMHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
68.25
TPSA
42.85
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 21770-81-0
- Product Code: starshine_CAS21770-81-0
- Purity/Analytical method: >99.0%
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