![CAS 850348-78-6 2-(4-FLUORO-PHENOXYMETHYL)-[1,3]DIOXOLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850348-78-6.gif)
CAS RN: 850348-78-6
2-(4-FLUORO-PHENOXYMETHYL)-[1,3]DIOXOLANE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS850348-78-6
- Purity/Analytical Methods: >99.0%
850348-78-6 / 2-[(4-fluorophenoxy)methyl]-1,3-dioxolane
Basic Information
CAS
850348-78-6
Multi CAS
No
Molecular Formula
C10FH11O3
Molecular Weight
198.190000
Exact Mass
198.069222
InChI
InChI=1S/C10H11FO3/c11-8-1-3-9(4-2-8)14-7-10-12-5-6-13-10/h1-4,10H,5-7H2
InChIKey
ZRQSHVVUWVWWDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.59
TPSA
27.69
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.81
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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