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CAS 3717-19-9 syn-4-Nitrobenzaldoxime [Deprotecting Agent] molecular structure lightbox
CAS RN: 3717-19-9

syn-4-Nitrobenzaldoxime [Deprotecting Agent]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250321 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTN0487
  • Purity/Analytical Methods: >85.0%(GC)
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3717-19-9 / N-[(4-nitrophenyl)methylidene]hydroxylamine

Standard CAS: 3717-19-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3717-19-9
Multi CAS
Yes
Molecular Formula
C7H6N2O3
Molecular Weight
166.130000
Exact Mass
166.037842
InChI
InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H
InChIKey
WTLPAVBACRIHHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.48
TPSA
75.73

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
2
Consensus LogP
1.54
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.74

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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