CAS RN: 129003-87-8
Ethanone, 1-(1-methyl-1H-imidazol-4-yl)- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS129003-87-8
- Purity/Analytical Methods: >99.0%
129003-87-8 / 1-(1-methylimidazol-4-yl)ethanone
Basic Information
CAS
129003-87-8
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
CC(=O)C1=CN(C=N1)C
InChI
InChI=1S/C6H8N2O/c1-5(9)6-3-8(2)4-7-6/h3-4H,1-2H3
InChIKey
NWXBHGNKHIRMAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
33.21
TPSA
34.89
LogP / Solubility
WLOGP
0.62
MLOGP
0.54
Consensus LogP
0.39
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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