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CAS 4551-00-2 9H-Fluorene,9-[3-(2-nitrophenyl)-2-propen-1-ylidene]- molecular structure lightbox
CAS RN: 4551-00-2

9H-Fluorene,9-[3-(2-nitrophenyl)-2-propen-1-ylidene]-

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 10mg Out of stock Inquiry
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  • Product code: starshine_CAS4551-00-2
  • Purity/Analytical Methods: >99.0%
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4551-00-2 / 9-[3-(2-nitrophenyl)prop-2-enylidene]fluorene

Standard CAS: 4551-00-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4551-00-2
Multi CAS
Yes
Molecular Formula
C22H15NO2
Molecular Weight
325.400000
Exact Mass
325.110279
InChI
InChI=1S/C22H15NO2/c24-23(25)22-15-6-1-8-16(22)9-7-14-21-19-12-4-2-10-17(19)18-11-3-5-13-20(18)21/h1-15H/b9-7+
InChIKey
DAVRONXTELQQCO-VQHVLOKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
101.09
TPSA
43.14

LogP / Solubility

WLOGP
5.72
MLOGP
5.05
XLogP3
5.6
Consensus LogP
5.46
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.64

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
3

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