CAS RN: 180305-22-0
3,3-DIMETHYL-4′-FLUOROBUTYROPHENONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS180305-22-0
- Purity/Analytical Methods: >99.0%
180305-22-0 / 1-(4-fluorophenyl)-3,3-dimethylbutan-1-one
Basic Information
CAS
180305-22-0
Multi CAS
No
Molecular Formula
C12H15FO
Molecular Weight
194.240000
Exact Mass
194.110693
SMILES
CC(C)(C)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C12H15FO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKey
WTIVJNOMENQSHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.8
TPSA
17.07
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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