Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 25g, 10g, 100g, 500g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 4 In Stock | Beijing | Inquiry |
| 10g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1945-84-2 / 2-ethynylpyridine
Basic Information
CAS
1945-84-2
Multi CAS
No
Molecular Formula
C7H5N
Molecular Weight
103.120000
Exact Mass
103.042199
SMILES
C#CC1=CC=CC=N1
InChI
InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
InChIKey
NHUBNHMFXQNNMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.17
TPSA
12.89
LogP / Solubility
WLOGP
1.06
MLOGP
0.92
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-2.59
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
