CAS RN: 2050-07-9
4-methyl-1-phenylpentan-1-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.20250611 | 5g / 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2050-07-9
- Purity/Analytical Methods: >99.0%
2050-07-9 / 4-methyl-1-phenylpentan-1-one
Basic Information
CAS
2050-07-9
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
SMILES
CC(C)CCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
WRJZDDJYWWJLIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
54.84
TPSA
17.07
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.14
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.45
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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