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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
33525-68-7 / 4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoic acid
Basic Information
CAS
33525-68-7
Multi CAS
Yes
Molecular Formula
C13H25NO6Si
Molecular Weight
319.430000
Exact Mass
319.145114
InChI
InChI=1S/C13H25NO6Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
YSIBYEBNVMDAPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.69
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.84
TPSA
94.09
LogP / Solubility
WLOGP
1.18
MLOGP
1.05
XLogP3
1.18
Consensus LogP
1.14
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
