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CAS 3705-86-0 1,3-dihydro-5,6-dinitro-2H-benzimidazol-2-one molecular structure lightbox
CAS RN: 3705-86-0

1,3-dihydro-5,6-dinitro-2H-benzimidazol-2-one

  • Product code: SSC-144340
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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: 0.25g
  • 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 3705-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shanghai Inquiry

3705-86-0 / 5,6-dinitro-1,3-dihydrobenzimidazol-2-one

Standard CAS: 3705-86-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3705-86-0
Multi CAS
Yes
Molecular Formula
C7H4N4O5
Molecular Weight
224.130000
Exact Mass
224.018169
InChI
InChI=1S/C7H4N4O5/c12-7-8-3-1-5(10(13)14)6(11(15)16)2-4(3)9-7/h1-2H,(H2,8,9,12)
InChIKey
TZDUUWCJIOBQOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.23
TPSA
134.93

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
0.2
Consensus LogP
0.49
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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