CAS RN: 21983-72-2
3,3-Dimethoxybutan-2-one
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS21983-72-2
- Purity/Analytical Methods: >99.0%
21983-72-2 / 3,3-dimethoxybutan-2-one
Basic Information
CAS
21983-72-2
Multi CAS
No
Molecular Formula
C6H12O3
Molecular Weight
132.160000
Exact Mass
132.078644
SMILES
CC(=O)C(C)(OC)OC
InChI
InChI=1S/C6H12O3/c1-5(7)6(2,8-3)9-4/h1-4H3
InChIKey
UFQBSPGKRRSATO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
33.1
TPSA
35.53
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
Consensus LogP
0.36
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
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)
-3.11
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
1.5
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