CAS RN: 13109-82-5
2-(DIETHOXYMETHYL)-1H-BENZIMIDAZOLE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250822 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13109-82-5
- Purity/Analytical Methods: >99.0%
13109-82-5 / 2-(diethoxymethyl)-1H-benzimidazole
Basic Information
CAS
13109-82-5
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CCOC(C1=NC2=CC=CC=C2N1)OCC
InChI
InChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)11-13-9-7-5-6-8-10(9)14-11/h5-8,12H,3-4H2,1-2H3,(H,13,14)
InChIKey
HJQKHEYWEHJTGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.09
TPSA
47.14
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.2
Consensus LogP
2.38
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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