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CAS 5682-46-2 2-ethylbutyrophenone molecular structure lightbox
CAS RN: 5682-46-2

2-ethylbutyrophenone

  • Product code: SSC-164833
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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 5682-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

5682-46-2 / 2-ethyl-1-phenylbutan-1-one

Standard CAS: 5682-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5682-46-2
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
InChI
InChI=1S/C12H16O/c1-3-10(4-2)12(13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
KLAMVBJBHNQYSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
54.84
TPSA
17.07

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.45

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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