CAS RN: 21913-84-8
5-ethylpyridine-2-carbaldehyde(SALTDATA: FREE)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS21913-84-8
- Purity/Analytical Methods: >99.0%
21913-84-8 / 5-ethylpyridine-2-carbaldehyde
Basic Information
CAS
21913-84-8
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
SMILES
CCC1=CN=C(C=C1)C=O
InChI
InChI=1S/C8H9NO/c1-2-7-3-4-8(6-10)9-5-7/h3-6H,2H2,1H3
InChIKey
PPUYLXOFOVDYKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
39
TPSA
29.96
LogP / Solubility
WLOGP
1.46
MLOGP
1.27
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.51
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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