CAS RN: 1372103-91-7
2-ethynyl-3-fluoro-5-Methylpyridine
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-046672
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1372103-91-7 / 2-ethynyl-3-fluoro-5-methylpyridine
Basic Information
CAS
1372103-91-7
Multi CAS
No
Molecular Formula
C8H6FN
Molecular Weight
135.140000
Exact Mass
135.048427
SMILES
CC1=CC(=C(N=C1)C#C)F
InChI
InChI=1S/C8H6FN/c1-3-8-7(9)4-6(2)5-10-8/h1,4-5H,2H3
InChIKey
RRWWIECDYMJKNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.87
TPSA
12.89
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.47
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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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