CAS RN: 335259-42-2
3-(3-chlorophenyl)cyclohexanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS335259-42-2
- Purity/Analytical Methods: >99.0%
335259-42-2 / 3-(3-chlorophenyl)cyclohexan-1-one
Basic Information
CAS
335259-42-2
Multi CAS
No
Molecular Formula
C12H13CLO
Molecular Weight
208.680000
Exact Mass
208.065493
InChI
InChI=1S/C12H13ClO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1,3,5,7,10H,2,4,6,8H2
InChIKey
YEHQJQHWCDIFQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.67
TPSA
17.07
LogP / Solubility
WLOGP
3.57
MLOGP
3.14
XLogP3
3
Consensus LogP
3.24
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
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