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CAS 52600-53-0 5-ACETYL-6-METHYL-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE molecular structure lightbox
CAS RN: 52600-53-0

5-ACETYL-6-METHYL-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

  • Product code: SSC-159717
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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: 5g
  • 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 52600-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

52600-53-0 / 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

Standard CAS: 52600-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52600-53-0
Multi CAS
Yes
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
InChI
InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKey
BPHCKZKXAHIRPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.52
TPSA
73.72

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
-0.1
Consensus LogP
0.44
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.26

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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