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CAS 42972-46-3 Ethanone, 1-(5-Methyl-3-pyridinyl)- molecular structure lightbox
CAS RN: 42972-46-3

Ethanone, 1-(5-Methyl-3-pyridinyl)-

  • Product code: SSC-151278
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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 42972-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

42972-46-3 / 1-(6-methyl-3-pyridinyl)ethanone

Standard CAS: 42972-46-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42972-46-3
Multi CAS
Yes
Molecular Formula
C8H9NO
Molecular Weight
135.160000
Exact Mass
135.068414
InChI
InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3
InChIKey
PVRYOKQFLBSILA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.98
TPSA
29.96

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.41

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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