![CAS 145698-42-6 1-[(4-Methoxyphenyl)ethynyl]-4-propylbenzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/145698-42-6.gif)
CAS RN: 145698-42-6
1-[(4-Methoxyphenyl)ethynyl]-4-propylbenzene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250503 | 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS145698-42-6
- Purity/Analytical Methods: >99.0%
145698-42-6 / 4-[2-(4-ethylphenyl)ethynyl]-1,2-difluorobenzene
Basic Information
CAS
145698-42-6
Multi CAS
No
Molecular Formula
C16H12F2
Molecular Weight
242.260000
Exact Mass
242.090707
SMILES
CCC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C16H12F2/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15(17)16(18)11-14/h3-6,9-11H,2H2,1H3
InChIKey
BQBFWCWEKVUCLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
68.16
TPSA
0.0000
LogP / Solubility
WLOGP
3.93
MLOGP
3.46
XLogP3
4.9
Consensus LogP
4.1
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41
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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