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CAS 33948-36-6 2-Iodo-2-cyclohexen-1-one molecular structure lightbox
CAS RN: 33948-36-6

2-Iodo-2-cyclohexen-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS33948-36-6
  • Purity/Analytical Methods: >99.0%
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33948-36-6 / 2-iodocyclohex-2-en-1-one

Standard CAS: 33948-36-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33948-36-6
Multi CAS
Yes
Molecular Formula
C6H7IO
Molecular Weight
222.020000
Exact Mass
221.954160
InChI
InChI=1S/C6H7IO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
InChIKey
IPFSJCDRYRZTJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
40.96
TPSA
17.07

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.6
Consensus LogP
1.82
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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