CAS RN: 210832-85-2
2-Bromo-1-(4-morpholinophenyl)-1-ethanone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS210832-85-2
- Purity/Analytical Methods: >99.0%
210832-85-2 / 2-bromo-1-(4-morpholin-4-ylphenyl)ethanone
Basic Information
CAS
210832-85-2
Multi CAS
No
Molecular Formula
C12H14BrNO2
Molecular Weight
284.150000
Exact Mass
283.020790
SMILES
C1COCCN1C2=CC=C(C=C2)C(=O)CBr
InChI
InChI=1S/C12H14BrNO2/c13-9-12(15)10-1-3-11(4-2-10)14-5-7-16-8-6-14/h1-4H,5-9H2
InChIKey
OUGMZFJPRSTGMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.6
TPSA
29.54
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.96
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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