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CAS 5006-68-8 5-Nitro-1H-iMidazole-1-ethanol molecular structure lightbox
CAS RN: 5006-68-8

5-Nitro-1H-iMidazole-1-ethanol

  • Product code: SSC-156391
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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 5006-68-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

5006-68-8 / 2-(5-nitroimidazol-1-yl)ethanol

Standard CAS: 5006-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5006-68-8
Multi CAS
No
Molecular Formula
C5H7N3O3
Molecular Weight
157.130000
Exact Mass
157.048741
InChI
InChI=1S/C5H7N3O3/c9-2-1-7-4-6-3-5(7)8(10)11/h3-4,9H,1-2H2
InChIKey
DFMZECOLZRIPOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
35.97
TPSA
81.19

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.2
XLogP3
-0.4
Consensus LogP
-0.27
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

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

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