CAS RN: 1228284-86-3
1-(2,4,6-Trichlorophenyl)propan-2-one
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.20251117 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1228284-86-3
- Purity/Analytical Methods: >99.0%
1228284-86-3 / 1-(2,4,6-trichlorophenyl)propan-2-one
Basic Information
CAS
1228284-86-3
Multi CAS
No
Molecular Formula
C9H7Cl3O
Molecular Weight
237.500000
Exact Mass
235.956248
SMILES
CC(=O)CC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl3O/c1-5(13)2-7-8(11)3-6(10)4-9(7)12/h3-4H,2H2,1H3
InChIKey
SSGBVBPQZPYPSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.86
TPSA
17.07
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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