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CAS 7748-58-5 5-BROMO-6-NITROBENZO(1,3)DIOXOLE molecular structure lightbox
CAS RN: 7748-58-5

5-BROMO-6-NITROBENZO(1,3)DIOXOLE

  • Product code: SSC-187048
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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 7748-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

7748-58-5 / 5-bromo-6-nitro-1,3-benzodioxole

Standard CAS: 7748-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7748-58-5
Multi CAS
No
Molecular Formula
BC7H4O4Rn
Molecular Weight
246.010000
Exact Mass
244.932370
InChI
InChI=1S/C7H4BrNO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKey
WXXFALFBNSJISM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.92
TPSA
61.6

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.3
Consensus LogP
2.08
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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