CAS RN: 624-29-3
cis-1,4-Dimethylcyclohexane
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD1715
- Purity/Analytical Methods: >98.0%(GC)
624-29-3 / 1,4-dimethylcyclohexane
Basic Information
CAS
624-29-3
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
InChI
InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
InChIKey
QRMPKOFEUHIBNM-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless liquid with an odor like petroleum; [CAMEO]
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Molar refractivity
36.8
TPSA
0.0000
LogP / Solubility
WLOGP
2.83
MLOGP
2.48
XLogP3
3.8
Consensus LogP
3.04
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-1.39
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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