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CAS 112537-96-9 5-Nitro-2-furfuraldazine molecular structure lightbox
CAS RN: 112537-96-9

5-Nitro-2-furfuraldazine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112537-96-9
  • Purity/Analytical Methods: >99.0%
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112537-96-9 / (E)-1-(5-nitrofuran-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]methanimine

RefChem:537403 | 5-Nitro-2-furancarboxaldehyde 2-((5-nitro-2-furanyl)methylene)hydrazone | Nifuratel Impurity B

Standard CAS: 112537-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112537-96-9
Multi CAS
Yes
Molecular Formula
C10H6N4O6
Molecular Weight
278.180000
Exact Mass
278.028734
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C10H6N4O6/c15-13(16)9-3-1-7(19-9)5-11-12-6-8-2-4-10(20-8)14(17)18/h1-6H/b11-5+,12-6+
InChIKey
LIELVKLOFLWIGJ-YDWXAUTNSA-N
Synonyms
RefChem:537403 5-Nitro-2-furancarboxaldehyde 2-((5-nitro-2-furanyl)methylene)hydrazone Nifuratel Impurity B bis[(5-nitrofuran-2-yl)methylidene]hydrazine 1-(5-nitrofuran-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]methanimine

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
65.91
TPSA
137.28

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

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

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