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 |
157197-53-0 / 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide
Basic Information
CAS
157197-53-0
Multi CAS
No
Molecular Formula
C11H20N2
Molecular Weight
180.290000
Exact Mass
180.162649
SMILES
CC(C)(C)N1C=C[N+](=[C-]1)C(C)(C)C
InChI
InChI=1S/C11H20N2/c1-10(2,3)12-7-8-13(9-12)11(4,5)6/h7-8H,1-6H3
InChIKey
FENRCIKTFREPGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.46
TPSA
8.81
LogP / Solubility
WLOGP
2.09
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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