CAS RN: 426219-40-1
ethyl 3-hydroxy-3-(1-trityl-1H-imidazol-4-yl)propanoate
- Product code: SSC-150932
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 | Beijing | Inquiry |
426219-40-1 / ethyl 3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate
Basic Information
CAS
426219-40-1
Multi CAS
No
Molecular Formula
C27H26N2O3
Molecular Weight
426.500000
Exact Mass
426.194343
InChI
InChI=1S/C27H26N2O3/c1-2-32-26(31)18-25(30)24-19-29(20-28-24)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,25,30H,2,18H2,1H3
InChIKey
XLGTVLIKWZHJHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
123.04
TPSA
64.35
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4.2
Consensus LogP
4.36
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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