CAS RN: 1678-97-3
1,2,3-Trimethylcyclohexane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260301 | 1g | Out of stock | Inquiry |
- Product code: ICTT0824
- Purity/Analytical Methods: >95.0%(GC)
1678-97-3 / 1,2,3-trimethylcyclohexane
Basic Information
CAS
1678-97-3
Multi CAS
No
Molecular Formula
C9H18
Molecular Weight
126.240000
Exact Mass
126.140851
SMILES
CC1CCCC(C1C)C
InChI
InChI=1S/C9H18/c1-7-5-4-6-8(2)9(7)3/h7-9H,4-6H2,1-3H3
InChIKey
DQTVJLHNWPRPPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Molar refractivity
41.34
TPSA
0.0000
LogP / Solubility
WLOGP
3.08
MLOGP
2.7
XLogP3
4
Consensus LogP
3.26
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
