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CAS 31431-13-7 CYCLOBUTYL-4-FLUOROPHENYL KETONE molecular structure lightbox
CAS RN: 31431-13-7

CYCLOBUTYL-4-FLUOROPHENYL KETONE

  • Product code: SSC-136822
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31431-13-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

31431-13-7 / cyclobutyl-(4-fluorophenyl)methanone

Standard CAS: 31431-13-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31431-13-7
Multi CAS
Yes
Molecular Formula
C11FH11O
Molecular Weight
178.200000
Exact Mass
178.079393
InChI
InChI=1S/C11H11FO/c12-10-6-4-9(5-7-10)11(13)8-2-1-3-8/h4-8H,1-3H2
InChIKey
KMWTUCKAZFNWNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.07
TPSA
17.07

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-1.81

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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