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CAS 280110-80-7 BENZENEETHANIMIDAMIDE,3,5-DIFLUORO-N-HYDROXY- molecular structure lightbox
CAS RN: 280110-80-7

BENZENEETHANIMIDAMIDE,3,5-DIFLUORO-N-HYDROXY-

  • Product code: SSC-128571
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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 280110-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

280110-80-7 / 2-(3,5-difluorophenyl)-N'-hydroxyethanimidamide

Standard CAS: 280110-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
280110-80-7
Multi CAS
No
Molecular Formula
C8H8F2N2O
Molecular Weight
186.160000
Exact Mass
186.060469
SMILES
C1=C(C=C(C=C1F)F)CC(=NO)N
InChI
InChI=1S/C8H8F2N2O/c9-6-1-5(2-7(10)4-6)3-8(11)12-13/h1-2,4,13H,3H2,(H2,11,12)
InChIKey
WVORWZYZWLADGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.47
TPSA
58.61

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.18
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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