CAS RN: 5736-03-8
2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5736-03-8
- Purity/Analytical Methods: >99.0%
5736-03-8 / 2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
Basic Information
CAS
5736-03-8
Multi CAS
Yes
Molecular Formula
C6H10O3
Molecular Weight
130.140000
Exact Mass
130.062994
InChI
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3
InChIKey
YSGPYVWACGYQDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
30.97
TPSA
35.53
LogP / Solubility
WLOGP
0.34
MLOGP
0.29
Consensus LogP
0.21
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.27
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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- Product Code: starshine_CAS5725-91-7
- Purity/Analytical method: >99.0%
