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CAS 1800534-49-9 4-(2-bromoethynyl)-4′-(bromoethynyl)-1,1′-biphenyl molecular structure lightbox
CAS RN: 1800534-49-9

4-(2-bromoethynyl)-4′-(bromoethynyl)-1,1′-biphenyl

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINB887149
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1800534-49-9 / 1-(2-bromoethynyl)-4-[4-(2-bromoethynyl)phenyl]benzene

Standard CAS: 1800534-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800534-49-9
Multi CAS
No
Molecular Formula
C16H8Br2
Molecular Weight
360.040000
Exact Mass
359.897230
SMILES
C1=CC(=CC=C1C#CBr)C2=CC=C(C=C2)C#CBr
InChI
InChI=1S/C16H8Br2/c17-11-9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-12-18/h1-8H
InChIKey
CDDHUFDZDMMOKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
Molar refractivity
83.49
TPSA
0.0000

LogP / Solubility

WLOGP
4.76
MLOGP
4.21
XLogP3
6.1
Consensus LogP
5.02
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.54

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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