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CAS 33183-07-2 Cyclohexenylferrocene molecular structure lightbox
CAS RN: 33183-07-2

Cyclohexenylferrocene

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250407 1g In stock Inquiry
Batchno.20250702 250mg In stock Inquiry
Batchno.20260329 5g Out of stock Inquiry
  • Product code: ICTF0312
  • Purity/Analytical Methods: >95.0%(T)
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33183-07-2 / cyclopenta-1,3-diene;1-cyclopenta-1,3-dien-1-ylcyclohexene;iron(2+)

Standard CAS: 33183-07-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33183-07-2
Multi CAS
Yes
Molecular Formula
C16H18FE
Molecular Weight
266.160000
Exact Mass
266.075786
InChI
InChI=1S/C11H13.C5H5.Fe/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-2-4-5-3-1;/h4-6,8-9H,1-3,7H2;1-5H;/q2*-1;+2
InChIKey
UDKXJCXVYKWFJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
70.52
TPSA
0.0000

LogP / Solubility

WLOGP
4.77
MLOGP
4.2
XLogP3
4.77
Consensus LogP
4.58
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

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

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