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CAS 3972-67-6 1-(1-Phenylcyclobutyl)ethanone molecular structure lightbox
CAS RN: 3972-67-6

1-(1-Phenylcyclobutyl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3972-67-6
  • Purity/Analytical Methods: >99.0%
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3972-67-6 / 1-(1-phenylcyclobutyl)ethanone

Standard CAS: 3972-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3972-67-6
Multi CAS
No
Molecular Formula
C12H14O
Molecular Weight
174.240000
Exact Mass
174.104465
InChI
InChI=1S/C12H14O/c1-10(13)12(8-5-9-12)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
BOTZEZSQGAVDGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.65
TPSA
17.07

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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)
-1.87

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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