CAS RN: 94739-52-3
1-(4-METHYLPHENYL)BUTAN-2-ONE
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.20250715 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS94739-52-3
- Purity/Analytical Methods: >99.0%
94739-52-3 / 1-(4-methylphenyl)butan-2-one
Basic Information
CAS
94739-52-3
Multi CAS
No
Molecular Formula
C11H14O
Molecular Weight
162.230000
Exact Mass
162.104465
InChI
InChI=1S/C11H14O/c1-3-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKey
BHQNLESEZHPANI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.18
TPSA
17.07
LogP / Solubility
WLOGP
2.52
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-1.92
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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