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CAS 1137-96-8 N,ALPHA-DIPHENYL NITRONE molecular structure lightbox
CAS RN: 1137-96-8

N,ALPHA-DIPHENYL NITRONE

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Batchno.20250927 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1137-96-8
  • Purity/Analytical Methods: >99.0%
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1137-96-8 / N,1-diphenylmethanimine oxide

Diphenylnitrone | N,1-diphenylmethanimine oxide | n-benzylidene-n-phenylamine oxide

Standard CAS: 1137-96-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1137-96-8
Multi CAS
Yes
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
SMILES
C1=CC=C(C=C1)/C=[N+](/C2=CC=CC=C2)\[O-]
InChI
InChI=1S/C13H11NO/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H/b14-11-
InChIKey
ZEAUJQWDPKRESH-KAMYIIQDSA-N
Synonyms
Diphenylnitrone N,1-diphenylmethanimine oxide n-benzylidene-n-phenylamine oxide NCIOpen2_001630 SCHEMBL264278

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
61.34
TPSA
26.07

LogP / Solubility

WLOGP
2.95
MLOGP
2.59
XLogP3
1.9
Consensus LogP
2.48
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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