CAS RN: 5531-33-9
N-(1,1-DiMethyl-2-phenylethyl)acetaMid
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.20251028 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5531-33-9
- Purity/Analytical Methods: >99.0%
5531-33-9 / N-(2-methyl-1-phenylpropan-2-yl)acetamide
Basic Information
CAS
5531-33-9
Multi CAS
Yes
Molecular Formula
C12H17NO
Molecular Weight
191.270000
Exact Mass
191.131014
InChI
InChI=1S/C12H17NO/c1-10(14)13-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,13,14)
InChIKey
AVEJEOTYLAFEDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.04
TPSA
29.1
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.36
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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