CAS RN: 686768-50-3
Pyridine, 3-ethynyl-5-methoxy- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250420 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS686768-50-3
- Purity/Analytical Methods: >99.0%
686768-50-3 / 3-ethynyl-5-methoxypyridine
Basic Information
CAS
686768-50-3
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c1-3-7-4-8(10-2)6-9-5-7/h1,4-6H,2H3
InChIKey
YZVXHJYUMFFDQQ-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
2
Molar refractivity
38.72
TPSA
22.12
LogP / Solubility
WLOGP
1.07
MLOGP
0.93
XLogP3
1.1
Consensus LogP
1.03
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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