CAS RN: 199189-67-8
ETHYL 5,6-DIMETHYL-1H-BENZIMIDAZOL-1-YL)ACETATE
- Product code: SSC-093792
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 8
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 1 In Stock | Shanghai | Inquiry |
| 1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 1 In Stock | Hong Kong | Inquiry |
| 5g | -- | 1 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 1 In Stock | Beijing | Inquiry |
199189-67-8 / ethyl 2-(5,6-dimethylbenzimidazol-1-yl)acetate
Basic Information
CAS
199189-67-8
Multi CAS
No
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
SMILES
CCOC(=O)CN1C=NC2=C1C=C(C(=C2)C)C
InChI
InChI=1S/C13H16N2O2/c1-4-17-13(16)7-15-8-14-11-5-9(2)10(3)6-12(11)15/h5-6,8H,4,7H2,1-3H3
InChIKey
GJXGBVQSRKUYFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
65.84
TPSA
44.12
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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