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CAS 80459-00-3 Ethanone, 2,2-difluoro-1-(2-pyridinyl)- (9CI) molecular structure lightbox
CAS RN: 80459-00-3

Ethanone, 2,2-difluoro-1-(2-pyridinyl)- (9CI)

  • Product code: SSC-189290
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 80459-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry

80459-00-3 / 2,2-difluoro-1-pyridin-2-ylethanone

Standard CAS: 80459-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80459-00-3
Multi CAS
No
Molecular Formula
C7F2H5NO
Molecular Weight
157.120000
Exact Mass
157.033920
InChI
InChI=1S/C7H5F2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H
InChIKey
DUPAXXZTNNHMQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.57
TPSA
29.96

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.59

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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