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CAS 155557-13-4 Ethanone, 2,2-difluoro-1-(3-pyridinyl)- (9CI) molecular structure lightbox
CAS RN: 155557-13-4

Ethanone, 2,2-difluoro-1-(3-pyridinyl)- (9CI)

  • Product code: SSC-064830
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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 155557-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

155557-13-4 / 2,2-difluoro-1-pyridin-3-ylethanone

Standard CAS: 155557-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155557-13-4
Multi CAS
No
Molecular Formula
C7H5F2NO
Molecular Weight
157.120000
Exact Mass
157.033920
SMILES
C1=CC(=CN=C1)C(=O)C(F)F
InChI
InChI=1S/C7H5F2NO/c8-7(9)6(11)5-2-1-3-10-4-5/h1-4,7H
InChIKey
PUSQVQKJVMWEAR-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
1.3
Consensus LogP
1.39
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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