![CAS 1805695-63-9 methyl 6-(trifluoromethoxy)-1H-benzo[d]imidazole-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1805695-63-9.gif)
CAS RN: 1805695-63-9
methyl 6-(trifluoromethoxy)-1H-benzo[d]imidazole-2-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-081537
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 | Shenzhen | Inquiry |
1805695-63-9 / methyl 6-(trifluoromethoxy)-1H-benzimidazole-2-carboxylate
Basic Information
CAS
1805695-63-9
Multi CAS
No
Molecular Formula
C10H7F3N2O3
Molecular Weight
260.170000
Exact Mass
260.040877
SMILES
COC(=O)C1=NC2=C(N1)C=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C10H7F3N2O3/c1-17-9(16)8-14-6-3-2-5(4-7(6)15-8)18-10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
BCSBQKHYDZWGKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.12
TPSA
64.21
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.9
Consensus LogP
2.38
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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