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CAS 304876-62-8 2-FLUORO,3-BROMO BENZALDOXIME molecular structure lightbox
CAS RN: 304876-62-8

2-FLUORO,3-BROMO BENZALDOXIME

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Batchno.20251212 25g Out of stock Inquiry
  • Product code: starshine_CAS304876-62-8
  • Purity/Analytical Methods: >99.0%
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304876-62-8 / (NE)-N-[(3-bromo-2-fluorophenyl)methylidene]hydroxylamine

Standard CAS: 304876-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304876-62-8
Multi CAS
Yes
Molecular Formula
BC7H5NORf
Molecular Weight
218.020000
Exact Mass
216.953850
InChI
InChI=1S/C7H5BrFNO/c8-6-3-1-2-5(4-10-11)7(6)9/h1-4,11H/b10-4+
InChIKey
RVIWEEPJDGUIDT-ONNFQVAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.48
TPSA
32.59

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

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

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