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CAS 82193-93-9 2,3-bis(4-bromophenyl)fumaronitrile molecular structure lightbox
CAS RN: 82193-93-9

2,3-bis(4-bromophenyl)fumaronitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251010 100mg In stock Shanghai Inquiry
Batchno.20250614 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260513 250mg In stock Shanghai Inquiry
Batchno.20260105 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS82193-93-9
  • Purity/Analytical Methods: >99.0%
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82193-93-9 / (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile

Standard CAS: 82193-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82193-93-9
Multi CAS
Yes
Molecular Formula
C16H8BR2N2
Molecular Weight
388.060000
Exact Mass
387.903370
InChI
InChI=1S/C16H8Br2N2/c17-13-5-1-11(2-6-13)15(9-19)16(10-20)12-3-7-14(18)8-4-12/h1-8H/b16-15+
InChIKey
RWHQRUSYDYNSTI-FOCLMDBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
86.32
TPSA
47.58

LogP / Solubility

WLOGP
5.17
MLOGP
4.57
XLogP3
4.6
Consensus LogP
4.78
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

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

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