CAS RN: 2040-10-0
4′-TERT-BUTYL-2′,6′-DIMETHYLACETOPHENONE
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.20251031 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2040-10-0
- Purity/Analytical Methods: >99.0%
2040-10-0 / 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
Basic Information
CAS
2040-10-0
Multi CAS
No
Molecular Formula
C14H20O
Molecular Weight
204.310000
Exact Mass
204.151415
SMILES
CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C
InChI
InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3
InChIKey
JNHLHPMTMTYLCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
64.62
TPSA
17.07
LogP / Solubility
WLOGP
3.8
MLOGP
3.35
XLogP3
4
Consensus LogP
3.72
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27
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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