![CAS 452340-95-3 Tert-butyl 2-(2,2-diMethyl-4h-benzo[d][1,3]dioxin-6-yl)-2-hydroxyethylcarbaMate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/452340-95-3.gif)
CAS RN: 452340-95-3
Tert-butyl 2-(2,2-diMethyl-4h-benzo[d][1,3]dioxin-6-yl)-2-hydroxyethylcarbaMate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250820 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS452340-95-3
- Purity/Analytical Methods: >99.0%
452340-95-3 / tert-butyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]carbamate
Basic Information
CAS
452340-95-3
Multi CAS
No
Molecular Formula
C17H25NO5
Molecular Weight
323.400000
Exact Mass
323.173273
InChI
InChI=1S/C17H25NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8,13,19H,9-10H2,1-5H3,(H,18,20)
InChIKey
XBKHRWZUBFHWJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
85.13
TPSA
77.02
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
1.9
Consensus LogP
2.45
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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