CAS RN: 868851-36-9
5-METHYL-2-(4-TRIFLUOROMETHOXYPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID
- Product code: SSC-196208
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
- Available purity: ≥97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
868851-36-9 / 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid
Basic Information
CAS
868851-36-9
Multi CAS
No
Molecular Formula
C12F3H9N2O3
Molecular Weight
286.210000
Exact Mass
286.056527
InChI
InChI=1S/C12H9F3N2O3/c1-6-9(11(18)19)17-10(16-6)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKey
GYMIAEKZKVADAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.4
TPSA
75.21
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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