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CAS 437552-71-1 Ethanone, 1-(1,3-benzodioxol-5-yl)-2,2-difluoro- (9CI) molecular structure lightbox
CAS RN: 437552-71-1

Ethanone, 1-(1,3-benzodioxol-5-yl)-2,2-difluoro- (9CI)

  • Product code: SSC-151825
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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 437552-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

437552-71-1 / 1-(1,3-benzodioxol-5-yl)-2,2-difluoroethanone

Standard CAS: 437552-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
437552-71-1
Multi CAS
No
Molecular Formula
C9F2H6O3
Molecular Weight
200.140000
Exact Mass
200.028500
InChI
InChI=1S/C9H6F2O3/c10-9(11)8(12)5-1-2-6-7(3-5)14-4-13-6/h1-3,9H,4H2
InChIKey
MEJWZXHPUVIYSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.9
TPSA
35.53

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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