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CAS 72111-09-2 3,5-BIS(TRIFLUOROMETHYL)BENZAMIDOXIME molecular structure lightbox
CAS RN: 72111-09-2

3,5-BIS(TRIFLUOROMETHYL)BENZAMIDOXIME

  • Product code: SSC-181658
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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: 5g
  • Available purity: ≥97%
  • 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 72111-09-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

72111-09-2 / N'-hydroxy-3,5-bis(trifluoromethyl)benzenecarboximidamide

Standard CAS: 72111-09-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72111-09-2
Multi CAS
Yes
Molecular Formula
C9F6H6N2O
Molecular Weight
272.150000
Exact Mass
272.038432
InChI
InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(16)17-18)2-6(3-5)9(13,14)15/h1-3,18H,(H2,16,17)
InChIKey
GGAPMNUHESBFNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.96
TPSA
58.61

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

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