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CAS 5359-04-6 Ethanone, 1-[4-(1-methylethenyl)phenyl]- (9CI) molecular structure lightbox
CAS RN: 5359-04-6

Ethanone, 1-[4-(1-methylethenyl)phenyl]- (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5359-04-6
  • Purity/Analytical Methods: >99.0%
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5359-04-6 / 1-(4-prop-1-en-2-ylphenyl)ethanone

Standard CAS: 5359-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5359-04-6
Multi CAS
No
Molecular Formula
C11H12O
Molecular Weight
160.210000
Exact Mass
160.088815
InChI
InChI=1S/C11H12O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-7H,1H2,2-3H3
InChIKey
WMVUYUVKNFDYAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.15
TPSA
17.07

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-1.62

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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