![CAS 58169-24-7 3-[3,4-(ETHYLENEDIOXY)PHENYL]-1-PROPENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/58169-24-7.gif)
CAS RN: 58169-24-7
3-[3,4-(ETHYLENEDIOXY)PHENYL]-1-PROPENE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250126 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS58169-24-7
- Purity/Analytical Methods: >99.0%
58169-24-7 / 6-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
Basic Information
CAS
58169-24-7
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-2-3-9-4-5-10-11(8-9)13-7-6-12-10/h2,4-5,8H,1,3,6-7H2
InChIKey
QMWOTQUTMIYGBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.33
TPSA
18.46
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
1.8
Consensus LogP
1.97
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.24
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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