![CAS 850348-88-8 ETHYL-3-([1,3]DIOXOLAN-2-YLMETHOXY)-BENZOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850348-88-8.gif)
CAS RN: 850348-88-8
ETHYL-3-([1,3]DIOXOLAN-2-YLMETHOXY)-BENZOATE
- Product code: SSC-192925
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
850348-88-8 / ethyl 3-(1,3-dioxolan-2-ylmethoxy)benzoate
Basic Information
CAS
850348-88-8
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
InChI
InChI=1S/C13H16O5/c1-2-15-13(14)10-4-3-5-11(8-10)18-9-12-16-6-7-17-12/h3-5,8,12H,2,6-7,9H2,1H3
InChIKey
WHUHWYZQAUTDRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
63.59
TPSA
53.99
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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