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CAS 13551-90-1 2-Nitro-1-(oxiranylmethyl)-1H-imidazole molecular structure lightbox
CAS RN: 13551-90-1

2-Nitro-1-(oxiranylmethyl)-1H-imidazole

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  • Product code: starshine_CAS13551-90-1
  • Purity/Analytical Methods: >99.0%
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13551-90-1 / 2-nitro-1-(oxiran-2-ylmethyl)imidazole

Standard CAS: 13551-90-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13551-90-1
Multi CAS
No
Molecular Formula
C6H7N3O3
Molecular Weight
169.140000
Exact Mass
169.048741
SMILES
C1C(O1)CN2C=CN=C2[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2
InChIKey
SYFMSLVOHQZYEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
38.62
TPSA
73.49

LogP / Solubility

WLOGP
0.19
MLOGP
0.16
XLogP3
-0.1
Consensus LogP
0.08
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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