CAS RN: 61683-99-6
4-(4-Methyl-1,3-dioxolan-2-yl)-1,2-methylenedioxybenzene
Product Availability
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4 package records2 with current stock1 grade group
- Product code: ICTM2483
- Purity/Analytical Methods: >98.0%(GC)
61683-99-6 / 5-(4-methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole
Basic Information
CAS
61683-99-6
Multi CAS
Yes
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c1-7-5-12-11(15-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7,11H,5-6H2,1H3
InChIKey
HXNSADTWQWLFCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.81
TPSA
36.92
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
