CAS RN: 868851-35-8
5-METHYL-2-(4-TRIFLUOROMETHOXYPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-196207
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
868851-35-8 / ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylate
Basic Information
CAS
868851-35-8
Multi CAS
No
Molecular Formula
C14F3H13N2O3
Molecular Weight
314.260000
Exact Mass
314.087827
InChI
InChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8(2)18-12(19-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKey
NXBWBOSSEPATOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.4
TPSA
64.21
LogP / Solubility
WLOGP
3.46
MLOGP
3.06
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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