CAS RN: 252953-85-8
Ethanone,1-(2,4-dichlorophenyl)-2-(5-Methyl-1H-iMidazol-2-yl)-
- Product code: SSC-121140
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
252953-85-8 / 1-(2,4-dichlorophenyl)-2-(5-methyl-1H-imidazol-2-yl)ethanone
Basic Information
CAS
252953-85-8
Multi CAS
No
Molecular Formula
C12H10Cl2N2O
Molecular Weight
269.120000
Exact Mass
268.017018
SMILES
CC1=CN=C(N1)CC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H10Cl2N2O/c1-7-6-15-12(16-7)5-11(17)9-3-2-8(13)4-10(9)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKey
BWMORRHAXJRMRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.82
TPSA
45.75
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
3
Consensus LogP
3.16
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly 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)
-1.91
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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