CAS RN: 80963-36-6
2-BROMO-3-METHYL-2-CYCLOPENTEN-1-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS80963-36-6
- Purity/Analytical Methods: >99.0%
80963-36-6 / 2-bromo-3-methylcyclopent-2-en-1-one
Basic Information
CAS
80963-36-6
Multi CAS
No
Molecular Formula
C6H7BRO
Molecular Weight
175.020000
Exact Mass
173.968030
InChI
InChI=1S/C6H7BrO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3
InChIKey
MXQAQVMJIDGQDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
35.87
TPSA
17.07
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
1.4
Consensus LogP
1.73
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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