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CAS 2698-42-2 2-[(2-bromophenyl)methylidene]propanedinitrile molecular structure lightbox
CAS RN: 2698-42-2

2-[(2-bromophenyl)methylidene]propanedinitrile

  • Product code: SSC-125496
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2698-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry

2698-42-2 / 2-[(2-bromophenyl)methylidene]propanedinitrile

Standard CAS: 2698-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2698-42-2
Multi CAS
No
Molecular Formula
C10H5BrN2
Molecular Weight
233.060000
Exact Mass
231.963610
SMILES
C1=CC=C(C(=C1)C=C(C#N)C#N)Br
InChI
InChI=1S/C10H5BrN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChIKey
SMQPFDLDHFLJHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.35
TPSA
47.58

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.71
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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