![CAS 877612-13-0 1-[3-(2-methylpropyl)phenyl]ethan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/877612-13-0.gif)
CAS RN: 877612-13-0
1-[3-(2-methylpropyl)phenyl]ethan-1-one
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.20250620 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS877612-13-0
- Purity/Analytical Methods: >99.0%
877612-13-0 / 1-[3-(2-methylpropyl)phenyl]ethanone
Basic Information
CAS
877612-13-0
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
InChI
InChI=1S/C12H16O/c1-9(2)7-11-5-4-6-12(8-11)10(3)13/h4-6,8-9H,7H2,1-3H3
InChIKey
MOZGWLKDRDPIEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
54.99
TPSA
17.07
LogP / Solubility
WLOGP
3.09
MLOGP
2.71
XLogP3
3.2
Consensus LogP
3
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.6
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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