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CAS 22971-32-0 1-(PYRIDIN-2-YL)BUTAN-1-ONE molecular structure lightbox
CAS RN: 22971-32-0

1-(PYRIDIN-2-YL)BUTAN-1-ONE

  • Product code: SSC-111659
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 1g, 10g, 25g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22971-32-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 3 In Stock Hong Kong Inquiry
1g >97% 2 In Stock Beijing Inquiry
10g >97% 2 In Stock Shenzhen Inquiry
25g >97% 1 In Stock Beijing Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry

22971-32-0 / 1-pyridin-2-ylbutan-1-one

Standard CAS: 22971-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22971-32-0
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CCCC(=O)C1=CC=CC=N1
InChI
InChI=1S/C9H11NO/c1-2-5-9(11)8-6-3-4-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKey
IWVHZRXWFIWOMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.48
TPSA
29.96

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.16

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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