CAS RN: 55649-98-4
3-Chlorophenylisopropyl ketone
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.20251122 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS55649-98-4
- Purity/Analytical Methods: >99.0%
55649-98-4 / 1-(3-chlorophenyl)-2-methylpropan-1-one
Basic Information
CAS
55649-98-4
Multi CAS
No
Molecular Formula
C10H11CLO
Molecular Weight
182.640000
Exact Mass
182.049843
InChI
InChI=1S/C10H11ClO/c1-7(2)10(12)8-4-3-5-9(11)6-8/h3-7H,1-2H3
InChIKey
UVZXOZZFQHKFDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.62
TPSA
17.07
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.58
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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