CAS RN: 50961-54-1
4-(4-NITROPHENOXY)BENZALDEHYDE 97
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS50961-54-1
- Purity/Analytical Methods: >99.0%
50961-54-1 / 4-(4-nitrophenoxy)benzaldehyde
Basic Information
CAS
50961-54-1
Multi CAS
Yes
Molecular Formula
C13H9NO4
Molecular Weight
243.210000
Exact Mass
243.053158
InChI
InChI=1S/C13H9NO4/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-9H
InChIKey
OCHOSUFDGPHRJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
65
TPSA
69.44
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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)
-1.93
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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