CAS RN: 854044-51-2
1-((2-(Trimethylsilyl)Ethoxy)Methyl)-2-Bromo-1H-Imidazole-4-Carbonitrile
- Product code: SSC-193766
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 | Hong Kong | Inquiry |
854044-51-2 / 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
Basic Information
CAS
854044-51-2
Multi CAS
No
Molecular Formula
BC10H16ORn3Si
Molecular Weight
302.240000
Exact Mass
301.024600
InChI
InChI=1S/C10H16BrN3OSi/c1-16(2,3)5-4-15-8-14-7-9(6-12)13-10(14)11/h7H,4-5,8H2,1-3H3
InChIKey
XDLFZSWZSHTGJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
68.75
TPSA
50.84
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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