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CAS 261965-35-9 4-[(2-FLUOROBENZYL)OXY]-N’-HYDROXYBENZENECARBOXIMIDAMIDE molecular structure lightbox
CAS RN: 261965-35-9

4-[(2-FLUOROBENZYL)OXY]-N’-HYDROXYBENZENECARBOXIMIDAMIDE

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Batchno.20260222 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS261965-35-9
  • Purity/Analytical Methods: >99.0%
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261965-35-9 / 4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide

Standard CAS: 261965-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261965-35-9
Multi CAS
No
Molecular Formula
C14H13FN2O2
Molecular Weight
260.260000
Exact Mass
260.096106
SMILES
C1=CC=C(C(=C1)COC2=CC=C(C=C2)C(=NO)N)F
InChI
InChI=1S/C14H13FN2O2/c15-13-4-2-1-3-11(13)9-19-12-7-5-10(6-8-12)14(16)17-18/h1-8,18H,9H2,(H2,16,17)
InChIKey
DERUIUDHMPNFNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.68
TPSA
67.84

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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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