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CAS 1721-25-1 3-Acetyl-2,6-lutidine molecular structure lightbox
CAS RN: 1721-25-1

3-Acetyl-2,6-lutidine

  • Product code: SSC-075703
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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 1721-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1721-25-1 / 1-(2,6-dimethyl-3-pyridinyl)ethanone

Standard CAS: 1721-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1721-25-1
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC1=NC(=C(C=C1)C(=O)C)C
InChI
InChI=1S/C9H11NO/c1-6-4-5-9(8(3)11)7(2)10-6/h4-5H,1-3H3
InChIKey
QICFGQJIWDJROU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.72
TPSA
29.96

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.28

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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