CAS RN: 252989-57-4
3-Pyridinecarboxaldehyde, 5-ethynyl- (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.20260422 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS252989-57-4
- Purity/Analytical Methods: >99.0%
252989-57-4 / 5-ethynylpyridine-3-carbaldehyde
Basic Information
CAS
252989-57-4
Multi CAS
No
Molecular Formula
C8H5NO
Molecular Weight
131.130000
Exact Mass
131.037114
SMILES
C#CC1=CN=CC(=C1)C=O
InChI
InChI=1S/C8H5NO/c1-2-7-3-8(6-10)5-9-4-7/h1,3-6H
InChIKey
POPXBLXAVUEVOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.56
TPSA
29.96
LogP / Solubility
WLOGP
0.88
MLOGP
0.76
XLogP3
0.6
Consensus LogP
0.75
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-2.9
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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