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CAS 1501959-50-7 4-FLUORO-3,3-DIMETHYL-2,3-DIHYDRO-1H-INDEN-1-ONE molecular structure lightbox
CAS RN: 1501959-50-7

4-FLUORO-3,3-DIMETHYL-2,3-DIHYDRO-1H-INDEN-1-ONE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250908 100mg Out of stock Inquiry
Batchno.20260206 250mg Out of stock Inquiry
  • Product code: starshine_CAS1501959-50-7
  • Purity/Analytical Methods: >99.0%
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1501959-50-7 / 4-fluoro-3,3-dimethyl-2H-inden-1-one

Standard CAS: 1501959-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1501959-50-7
Multi CAS
No
Molecular Formula
C11H11FO
Molecular Weight
178.200000
Exact Mass
178.079393
SMILES
CC1(CC(=O)C2=C1C(=CC=C2)F)C
InChI
InChI=1S/C11H11FO/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)11/h3-5H,6H2,1-2H3
InChIKey
JWPBSHXDWNOBPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
48.37
TPSA
17.07

LogP / Solubility

WLOGP
2.69
MLOGP
2.36
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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