CAS RN: 1322091-22-4
4-fluoro-2-(p-tolylethynyl)benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1322091-22-4
- Purity/Analytical Methods: >99.0%
1322091-22-4 / 4-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
Basic Information
CAS
1322091-22-4
Multi CAS
No
Molecular Formula
C16H11FO
Molecular Weight
238.260000
Exact Mass
238.079393
SMILES
CC1=CC=C(C=C1)C#CC2=C(C=CC(=C2)F)C=O
InChI
InChI=1S/C16H11FO/c1-12-2-4-13(5-3-12)6-7-14-10-16(17)9-8-15(14)11-18/h2-5,8-11H,1H3
InChIKey
BDEXWXCUOIRBJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.95
TPSA
17.07
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
3.9
Consensus LogP
3.4
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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