CAS RN: 123989-29-7
1-(4-Chlorophenyl)-2-cyclopropylpropan-1-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 | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251015 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: LINC905169
123989-29-7 / 1-(4-chlorophenyl)-2-cyclopropylpropan-1-one
Basic Information
CAS
123989-29-7
Multi CAS
No
Molecular Formula
C12H13ClO
Molecular Weight
208.680000
Exact Mass
208.065493
SMILES
CC(C1CC1)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H13ClO/c1-8(9-2-3-9)12(14)10-4-6-11(13)7-5-10/h4-9H,2-3H2,1H3
InChIKey
LRWCURGZPQWMRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
57.67
TPSA
17.07
LogP / Solubility
WLOGP
3.57
MLOGP
3.14
XLogP3
3.9
Consensus LogP
3.54
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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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