CAS RN: 766-66-5
2-Chlorocycloheptanone
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTC1645
- Purity/Analytical Methods: >98.0%(GC)
766-66-5 / 2-chlorocycloheptan-1-one
Basic Information
CAS
766-66-5
Multi CAS
No
Molecular Formula
C7H11CLO
Molecular Weight
146.610000
Exact Mass
146.049843
InChI
InChI=1S/C7H11ClO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
InChIKey
SDSZGDVXUFWFAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
H-bond acceptors
1
Molar refractivity
37.73
TPSA
17.07
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
