CAS RN: 50870-61-6
2-Bromocyclohex-2-en-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS50870-61-6
- Purity/Analytical Methods: >99.0%
50870-61-6 / 2-bromocyclohex-2-en-1-one
Basic Information
CAS
50870-61-6
Multi CAS
No
Molecular Formula
C6H7BRO
Molecular Weight
175.020000
Exact Mass
173.968030
InChI
InChI=1S/C6H7BrO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
InChIKey
KYNHSQQWQIIFTG-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
1.8
Consensus LogP
1.86
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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