CAS RN: 67227-90-1
3,5-Diethynylpyridine
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
- Product code: SSC-176870
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 | Beijing | Inquiry |
67227-90-1 / 3,5-diethynylpyridine
Basic Information
CAS
67227-90-1
Multi CAS
No
Molecular Formula
C9H5N
Molecular Weight
127.140000
Exact Mass
127.042199
InChI
InChI=1S/C9H5N/c1-3-8-5-9(4-2)7-10-6-8/h1-2,5-7H
InChIKey
VERYSOHHELIELQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.11
TPSA
12.89
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
1.3
Consensus LogP
1.08
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-2.75
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
