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CAS 374072-83-0 4-tert.-Butyl-2,6-diacetylpyridine molecular structure lightbox
CAS RN: 374072-83-0

4-tert.-Butyl-2,6-diacetylpyridine

  • Product code: SSC-144717
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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: 0.25g
  • Available purity: ＞97%
  • 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 374072-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

374072-83-0 / 1-(6-acetyl-4-tert-butyl-2-pyridinyl)ethanone

Standard CAS: 374072-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
374072-83-0
Multi CAS
No
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
InChI
InChI=1S/C13H17NO2/c1-8(15)11-6-10(13(3,4)5)7-12(14-11)9(2)16/h6-7H,1-5H3
InChIKey
DLGFXGKOQJVJDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.95
TPSA
47.03

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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