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CAS 181059-88-1 Ethanone, 1-(2-benzofuranyl)-2,2-difluoro- (9CI) molecular structure lightbox
CAS RN: 181059-88-1

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

  • Product code: SSC-082347
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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 181059-88-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

181059-88-1 / 1-(1-benzofuran-2-yl)-2,2-difluoroethanone

Standard CAS: 181059-88-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181059-88-1
Multi CAS
No
Molecular Formula
C10H6F2O2
Molecular Weight
196.150000
Exact Mass
196.033586
SMILES
C1=CC=C2C(=C1)C=C(O2)C(=O)C(F)F
InChI
InChI=1S/C10H6F2O2/c11-10(12)9(13)8-5-6-3-1-2-4-7(6)14-8/h1-5,10H
InChIKey
PYAVTGYPQUCUQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.55
TPSA
30.21

LogP / Solubility

WLOGP
2.88
MLOGP
2.53
XLogP3
3.2
Consensus LogP
2.87
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

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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