CAS RN: 676490-69-0
2-phenyl-2-(piperidin-4-ylidene)acetonitrile
- Product code: SSC-177384
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 | Hong Kong | Inquiry |
676490-69-0 / 2-phenyl-2-piperidin-4-ylideneacetonitrile
Basic Information
CAS
676490-69-0
Multi CAS
No
Molecular Formula
C13H14N2
Molecular Weight
198.260000
Exact Mass
198.115698
InChI
InChI=1S/C13H14N2/c14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12/h1-5,15H,6-9H2
InChIKey
OELAWOJFKUGDSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.08
TPSA
35.82
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.6
Consensus LogP
2.01
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.26
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
1.5
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