CAS RN: 1596694-71-1
3-Pyridinecarboxaldehyde, 5-(2-methoxyethoxy)-
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.20260423 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1596694-71-1
- Purity/Analytical Methods: >99.0%
1596694-71-1 / 5-(2-methoxyethoxy)pyridine-3-carbaldehyde
Basic Information
CAS
1596694-71-1
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
COCCOC1=CN=CC(=C1)C=O
InChI
InChI=1S/C9H11NO3/c1-12-2-3-13-9-4-8(7-11)5-10-6-9/h4-7H,2-3H2,1H3
InChIKey
DAPNTTOJYNOKJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
47
TPSA
48.42
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.1
Consensus LogP
0.61
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-3.17
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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