CAS RN: 57748-41-1
4-(2-PYRIDINYLMETHOXY)BENZALDEHYDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS57748-41-1
- Purity/Analytical Methods: >99.0%
57748-41-1 / 4-(pyridin-2-ylmethoxy)benzaldehyde
Basic Information
CAS
57748-41-1
Multi CAS
Yes
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
InChI
InChI=1S/C13H11NO2/c15-9-11-4-6-13(7-5-11)16-10-12-3-1-2-8-14-12/h1-9H,10H2
InChIKey
MKHNUKSZFMWQJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
60.4
TPSA
39.19
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
1.8
Consensus LogP
2.15
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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