CAS RN: 16650-76-3
1-Methyl-d3-imidazole
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.20251113 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS16650-76-3
- Purity/Analytical Methods: >99.0%
16650-76-3 / 1-(trideuteriomethyl)imidazole
Basic Information
CAS
16650-76-3
Multi CAS
No
Molecular Formula
C4H6N2
Molecular Weight
85.120000
Exact Mass
85.071928
SMILES
[2H]C([2H])([2H])N1C=CN=C1
InChI
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/i1D3
InChIKey
MCTWTZJPVLRJOU-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
23.21
TPSA
17.82
LogP / Solubility
WLOGP
0.42
MLOGP
0.36
XLogP3
-0.1
Consensus LogP
0.23
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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