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CAS 13230-04-1 1,2-DIMETHYL-4-NITRO-1H-IMIDAZOLE molecular structure lightbox
CAS RN: 13230-04-1

1,2-DIMETHYL-4-NITRO-1H-IMIDAZOLE

  • Product code: SSC-039250
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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 13230-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13230-04-1 / 1,2-dimethyl-4-nitroimidazole

Standard CAS: 13230-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13230-04-1
Multi CAS
No
Molecular Formula
C5H7N3O2
Molecular Weight
141.130000
Exact Mass
141.053826
SMILES
CC1=NC(=CN1C)[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O2/c1-4-6-5(8(9)10)3-7(4)2/h3H,1-2H3
InChIKey
YJJBSMOKINSQQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
34.6
TPSA
60.96

LogP / Solubility

WLOGP
0.64
MLOGP
0.55
XLogP3
-0.2
Consensus LogP
0.33
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-3.13

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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