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CAS 158776-43-3 4-METHYL-2-(4-NITRO-PHENYL)-1H-IMIDAZOLE molecular structure lightbox
CAS RN: 158776-43-3

4-METHYL-2-(4-NITRO-PHENYL)-1H-IMIDAZOLE

  • Product code: SSC-066985
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158776-43-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

158776-43-3 / 5-methyl-2-(4-nitrophenyl)-1H-imidazole

Standard CAS: 158776-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158776-43-3
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
SMILES
CC1=CN=C(N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O2/c1-7-6-11-10(12-7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3,(H,11,12)
InChIKey
IBGHZILDORXPIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.42
TPSA
71.82

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

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

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