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CAS 31493-66-0 4-NITRO-1-METHYLBENZIMIDAZOLE molecular structure lightbox
CAS RN: 31493-66-0

4-NITRO-1-METHYLBENZIMIDAZOLE

  • Product code: SSC-136882
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 0.1g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31493-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 2 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

31493-66-0 / 1-methyl-4-nitrobenzimidazole

Standard CAS: 31493-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31493-66-0
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
InChI
InChI=1S/C8H7N3O2/c1-10-5-9-8-6(10)3-2-4-7(8)11(12)13/h2-5H,1H3
InChIKey
RFLMKPLHWAENSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
47.37
TPSA
60.96

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-2.75

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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