CAS RN: 67105-41-3
2-Butyl-2-cyanohexanoic acid ethyl ester
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.20250923 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS67105-41-3
- Purity/Analytical Methods: >99.0%
67105-41-3 / ethyl 2-butyl-2-cyanohexanoate
Basic Information
CAS
67105-41-3
Multi CAS
No
Molecular Formula
C13H23NO2
Molecular Weight
225.330000
Exact Mass
225.172879
InChI
InChI=1S/C13H23NO2/c1-4-7-9-13(11-14,10-8-5-2)12(15)16-6-3/h4-10H2,1-3H3
InChIKey
WLLOYTIHTJTCCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.85
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
63.73
TPSA
50.09
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
4.2
Consensus LogP
3.56
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.94
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)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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