CAS RN: 26976-88-5
Benzenebutanamide,N,N-dimethyl-g-oxo-
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.20251015 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS26976-88-5
- Purity/Analytical Methods: >99.0%
26976-88-5 / N,N-dimethyl-4-oxo-4-phenylbutanamide
Basic Information
CAS
26976-88-5
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CN(C)C(=O)CCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO2/c1-13(2)12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
VYCPKDIRZIXUEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
58.7
TPSA
37.38
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
1.2
Consensus LogP
1.49
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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