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CAS 206431-05-2 2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-6-nitro-(9CI) molecular structure lightbox
CAS RN: 206431-05-2

2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-6-nitro-(9CI)

  • Product code: SSC-097279
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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 206431-05-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

206431-05-2 / 3-methyl-5-nitro-1H-benzimidazol-2-one

Standard CAS: 206431-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206431-05-2
Multi CAS
No
Molecular Formula
C8H7N3O3
Molecular Weight
193.160000
Exact Mass
193.048741
SMILES
CN1C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O
InChI
InChI=1S/C8H7N3O3/c1-10-7-4-5(11(13)14)2-3-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKey
NVQIIXPCSAEKKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.19
TPSA
80.93

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.35

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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