![CAS 78217-67-1 4,4′-[(PhenylMethyl)iMino]bisbutanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/78217-67-1.gif)
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
78217-67-1 / 4-[benzyl(3-cyanopropyl)amino]butanenitrile
Basic Information
CAS
78217-67-1
Multi CAS
No
Molecular Formula
C15H19N3
Molecular Weight
241.330000
Exact Mass
241.157898
InChI
InChI=1S/C15H19N3/c16-10-4-6-12-18(13-7-5-11-17)14-15-8-2-1-3-9-15/h1-3,8-9H,4-7,12-14H2
InChIKey
XXDXUMIXKZPAGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
71.41
TPSA
50.82
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
1.9
Consensus LogP
2.58
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.76
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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