CAS RN: 33697-53-9
Ethyl 2-Ethyl-2-methylacetoacetate, ≥93%(GC)
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINE918217
33697-53-9 / ethyl 2-ethyl-2-methyl-3-oxobutanoate
Basic Information
CAS
33697-53-9
Multi CAS
Yes
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3
InChIKey
NWMTWESXONQJPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
45.71
TPSA
43.37
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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2-[(2,2-Dimethyl-1-Oxopropyl)Amino]-4-Pyridinecarboxylicacid Hydrazide
- CAS RN: 470463-39-9
- Product Code: SSC-154085
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![CAS 470463-39-9 2-[(2,2-Dimethyl-1-Oxopropyl)Amino]-4-Pyridinecarboxylicacid Hydrazide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/470463-39-9.png)
