CAS RN: 97-36-9
2′,4′-Dimethylacetoacetanilide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS97-36-9
- Purity/Analytical Methods: >99.0%
97-36-9 / N-(2,4-dimethylphenyl)-2-oxobutanamide
Basic Information
CAS
97-36-9
Multi CAS
Yes
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
InChI
InChI=1S/C12H15NO2/c1-4-11(14)12(15)13-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKey
RQQWEUPXOSJYBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.84
TPSA
46.17
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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