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CAS 13520-05-3 2-Bromo-benzene-1,3,5-tricarbonitrile molecular structure lightbox
CAS RN: 13520-05-3

2-Bromo-benzene-1,3,5-tricarbonitrile

  • Product code: SSC-043150
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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 13520-05-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

13520-05-3 / 2-bromobenzene-1,3,5-tricarbonitrile

Standard CAS: 13520-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13520-05-3
Multi CAS
No
Molecular Formula
C9H2BrN3
Molecular Weight
232.040000
Exact Mass
230.943210
SMILES
C1=C(C=C(C(=C1C#N)Br)C#N)C#N
InChI
InChI=1S/C9H2BrN3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2H
InChIKey
YGFVWIQIZSXGMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
48.29
TPSA
71.37

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.67

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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