CAS RN: 252953-86-9
(Z)-1-(2,4-dichlorophenyl)-3-(diMethylaMino)-2-(4-Methyl-1H-iMidazol-2-yl)prop-2-en-1-one
- Product code: SSC-121141
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 | Shanghai | Inquiry |
252953-86-9 / (Z)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-one
Basic Information
CAS
252953-86-9
Multi CAS
No
Molecular Formula
C15H15Cl2N3O
Molecular Weight
324.200000
Exact Mass
323.059218
SMILES
CC1=CN=C(N1)/C(=C/N(C)C)/C(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H15Cl2N3O/c1-9-7-18-15(19-9)12(8-20(2)3)14(21)11-5-4-10(16)6-13(11)17/h4-8H,1-3H3,(H,18,19)/b12-8+
InChIKey
ZJKGCCOXACFWBE-XYOKQWHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.78
TPSA
48.99
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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