CAS RN: 848692-92-2
3-(2-ketooxazolidin-3-yl)benzaldehyde
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS848692-92-2
- Purity/Analytical Methods: >99.0%
848692-92-2 / 3-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde
Basic Information
CAS
848692-92-2
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c12-7-8-2-1-3-9(6-8)11-4-5-14-10(11)13/h1-3,6-7H,4-5H2
InChIKey
DJXLUGPIETVTGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.52
TPSA
46.61
LogP / Solubility
WLOGP
1.46
MLOGP
1.28
XLogP3
0.9
Consensus LogP
1.21
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.85
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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