CAS RN: 62872-44-0
1,2,3-Propanetricarbonitrile
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-172253
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
62872-44-0 / propane-1,2,3-tricarbonitrile
Basic Information
CAS
62872-44-0
Multi CAS
No
Molecular Formula
C6H5N3
Molecular Weight
119.120000
Exact Mass
119.048347
InChI
InChI=1S/C6H5N3/c7-3-1-6(5-9)2-4-8/h6H,1-2H2
InChIKey
MNAMONWYCZEPTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
29.56
TPSA
71.37
LogP / Solubility
WLOGP
0.95
MLOGP
0.83
XLogP3
-0.7
Consensus LogP
0.36
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
