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CAS 6954-48-9 bonafton molecular structure lightbox
CAS RN: 6954-48-9

bonafton

  • Product code: SSC-179248
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • 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 6954-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shanghai Inquiry

6954-48-9 / 6-bromonaphthalene-1,2-dione

Standard CAS: 6954-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6954-48-9
Multi CAS
Yes
Molecular Formula
C10H5BRO2
Molecular Weight
237.050000
Exact Mass
235.947290
InChI
InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
InChIKey
MXWZRRPNVLCHMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
52.51
TPSA
34.14

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.2
Consensus LogP
2.13
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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