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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
25364-44-7 / 1-(2,4,6-trimethylphenyl)imidazole
Basic Information
CAS
25364-44-7
Multi CAS
No
Molecular Formula
C12H14N2
Molecular Weight
186.250000
Exact Mass
186.115698
SMILES
CC1=CC(=C(C(=C1)C)N2C=CN=C2)C
InChI
InChI=1S/C12H14N2/c1-9-6-10(2)12(11(3)7-9)14-5-4-13-8-14/h4-8H,1-3H3
InChIKey
XEFLCLZQKDDENB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.78
TPSA
17.82
LogP / Solubility
WLOGP
2.8
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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