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CAS 86072-07-3 2-chloro-1-methyl-5-nitro-imidazole molecular structure lightbox
CAS RN: 86072-07-3

2-chloro-1-methyl-5-nitro-imidazole

  • Product code: SSC-194904
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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 86072-07-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

86072-07-3 / 2-chloro-1-methyl-5-nitroimidazole

Standard CAS: 86072-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86072-07-3
Multi CAS
No
Molecular Formula
C4H4CLN3O2
Molecular Weight
161.550000
Exact Mass
160.999204
InChI
InChI=1S/C4H4ClN3O2/c1-7-3(8(9)10)2-6-4(7)5/h2H,1H3
InChIKey
IYVKWWTVJQDECA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
34.87
TPSA
60.96

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.01

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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