CAS RN: 742099-65-6
5-BROMO-2-(N-MORPHOLINO)-BENZALDEHYDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS742099-65-6
- Purity/Analytical Methods: >99.0%
742099-65-6 / 5-bromo-2-morpholin-4-ylbenzaldehyde
Basic Information
CAS
742099-65-6
Multi CAS
No
Molecular Formula
BC11H12O2Rn
Molecular Weight
270.120000
Exact Mass
269.005140
InChI
InChI=1S/C11H12BrNO2/c12-10-1-2-11(9(7-10)8-14)13-3-5-15-6-4-13/h1-2,7-8H,3-6H2
InChIKey
JBXQFFOLHURHCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.56
TPSA
29.54
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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