CAS RN: 2254506-51-7
6-Bromo-2-hydroxy-1H-quinolin-4-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2254506-51-7
- Purity/Analytical Methods: >99.0%
2254506-51-7 / 6-bromo-4-hydroxy-1H-quinolin-2-one
Basic Information
CAS
2254506-51-7
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
C1=CC2=C(C=C1Br)C(=CC(=O)N2)O
InChI
InChI=1S/C9H6BrNO2/c10-5-1-2-7-6(3-5)8(12)4-9(13)11-7/h1-4H,(H2,11,12,13)
InChIKey
DQFPMEMMMGZBKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.93
TPSA
53.09
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.4
Consensus LogP
1.72
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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