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CAS 157842-34-7 5-NITRO-2-(1H-PYRROL-1-YL)PYRIDINE molecular structure lightbox
CAS RN: 157842-34-7

5-NITRO-2-(1H-PYRROL-1-YL)PYRIDINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250629 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS157842-34-7
  • Purity/Analytical Methods: >99.0%
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157842-34-7 / 5-nitro-2-pyrrol-1-ylpyridine

Standard CAS: 157842-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157842-34-7
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
SMILES
C1=CN(C=C1)C2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O2/c13-12(14)8-3-4-9(10-7-8)11-5-1-2-6-11/h1-7H
InChIKey
KKUKCVWCVBNWBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.22
TPSA
60.96

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.61

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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