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CAS 136592-20-6 2-BROMO-1-(6-BROMOPYRID-3-YL)ETHANONE molecular structure lightbox
CAS RN: 136592-20-6

2-BROMO-1-(6-BROMOPYRID-3-YL)ETHANONE

  • Product code: SSC-045619
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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 136592-20-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

136592-20-6 / 2-bromo-1-(6-bromo-3-pyridinyl)ethanone

Standard CAS: 136592-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136592-20-6
Multi CAS
No
Molecular Formula
C7H5Br2NO
Molecular Weight
278.930000
Exact Mass
278.871740
SMILES
C1=CC(=NC=C1C(=O)CBr)Br
InChI
InChI=1S/C7H5Br2NO/c8-3-6(11)5-1-2-7(9)10-4-5/h1-2,4H,3H2
InChIKey
GKIVTCCIHVRWJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.06
TPSA
29.96

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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