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CAS 36717-77-8 1H-Imidazole-1-ethanamine,2-nitro- molecular structure lightbox
CAS RN: 36717-77-8

1H-Imidazole-1-ethanamine,2-nitro-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260222 100mg / 250mg / 1g Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS36717-77-8
  • Purity/Analytical Methods: >99.0%
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36717-77-8 / 2-(2-nitroimidazol-1-yl)ethanamine

Standard CAS: 36717-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36717-77-8
Multi CAS
No
Molecular Formula
C5H8N4O2
Molecular Weight
156.140000
Exact Mass
156.064726
InChI
InChI=1S/C5H8N4O2/c6-1-3-8-4-2-7-5(8)9(10)11/h2,4H,1,3,6H2
InChIKey
WGPFDZRLUUOFTI-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
37.94
TPSA
86.98

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.23
XLogP3
-0.7
Consensus LogP
-0.39
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
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)
-3.85

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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