Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
20654-47-1 / 2,2-dimethylpentanenitrile
Basic Information
CAS
20654-47-1
Multi CAS
No
Molecular Formula
C7H13N
Molecular Weight
111.180000
Exact Mass
111.104799
SMILES
CCCC(C)(C)C#N
InChI
InChI=1S/C7H13N/c1-4-5-7(2,3)6-8/h4-5H2,1-3H3
InChIKey
TZJQCUDHKUWEFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.3
TPSA
23.79
LogP / Solubility
WLOGP
2.34
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
