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CAS 22433-90-5 1-bromo-2,6-dicyanobenzene molecular structure lightbox
CAS RN: 22433-90-5

1-bromo-2,6-dicyanobenzene

  • Product code: SSC-109421
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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: ＞97%
  • 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 22433-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

22433-90-5 / 2-bromobenzene-1,3-dicarbonitrile

Standard CAS: 22433-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22433-90-5
Multi CAS
No
Molecular Formula
C8H3BrN2
Molecular Weight
207.030000
Exact Mass
205.947960
SMILES
C1=CC(=C(C(=C1)C#N)Br)C#N
InChI
InChI=1S/C8H3BrN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H
InChIKey
PCTWWYKFRYQMOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
43.57
TPSA
47.58

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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