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CAS 2789-89-1 Bis(4-bromophenyl)acetylene molecular structure lightbox
CAS RN: 2789-89-1

Bis(4-bromophenyl)acetylene

  • Product code: SSC-128315
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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: 10g
  • 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 2789-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry

2789-89-1 / 1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene

Standard CAS: 2789-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2789-89-1
Multi CAS
No
Molecular Formula
C14H8Br2
Molecular Weight
336.020000
Exact Mass
335.897230
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C14H8Br2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
InChIKey
FJQGIJIHOXZMMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
Molar refractivity
74.26
TPSA
0.0000

LogP / Solubility

WLOGP
4.61
MLOGP
4.07
XLogP3
5.3
Consensus LogP
4.66
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

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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