CAS RN: 590-50-1
4,4-DIMETHYL-2-PENTANONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS590-50-1
- Purity/Analytical Methods: >99.0%
590-50-1 / 4,4-dimethylpentan-2-one
Basic Information
CAS
590-50-1
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
InChI
InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
InChIKey
AZASWMGVGQEVCS-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34.75
TPSA
17.07
LogP / Solubility
WLOGP
2.01
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-1.99
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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