CAS RN: 13017-64-6
2-Methylcyclohexylidenemalononitrile
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.20250309 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13017-64-6
- Purity/Analytical Methods: >99.0%
13017-64-6 / 2-(2-methylcyclohexylidene)propanedinitrile
Basic Information
CAS
13017-64-6
Multi CAS
No
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
SMILES
CC1CCCCC1=C(C#N)C#N
InChI
InChI=1S/C10H12N2/c1-8-4-2-3-5-10(8)9(6-11)7-12/h8H,2-5H2,1H3
InChIKey
JESJIAALSNRYGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
45.88
TPSA
47.58
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-1.89
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
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