CAS RN: 96245-97-5
2(1H)-Pyridinone, 3-bromo-4-hydroxy-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS96245-97-5
- Purity/Analytical Methods: >99.0%
96245-97-5 / 3-bromo-4-hydroxy-1H-pyridin-2-one
Basic Information
CAS
96245-97-5
Multi CAS
Yes
Molecular Formula
BC5H4O2Rn
Molecular Weight
189.990000
Exact Mass
188.942540
InChI
InChI=1S/C5H4BrNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
InChIKey
AZYBXXIHALNBIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.43
TPSA
53.09
LogP / Solubility
WLOGP
0.84
MLOGP
0.74
XLogP3
0.5
Consensus LogP
0.69
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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