CAS RN: 868-54-2
2-Amino-1,1,3-tricyano-1-propene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-196066
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: 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
868-54-2 / 2-aminoprop-1-ene-1,1,3-tricarbonitrile
Basic Information
CAS
868-54-2
Multi CAS
No
Molecular Formula
C6H4N4
Molecular Weight
132.120000
Exact Mass
132.043596
InChI
InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
InChIKey
BNHGNFYPZNDLAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
32.67
TPSA
97.39
LogP / Solubility
WLOGP
0.16
MLOGP
0.13
XLogP3
-0.1
Consensus LogP
0.06
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
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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