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CAS 2972-74-9 (3-Bromobenzylidene)malononitrile molecular structure lightbox
CAS RN: 2972-74-9

(3-Bromobenzylidene)malononitrile

  • Product code: SSC-132827
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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: ＞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 2972-74-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2972-74-9 / 2-[(3-bromophenyl)methylidene]propanedinitrile

Standard CAS: 2972-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2972-74-9
Multi CAS
No
Molecular Formula
BC10H5Rn2
Molecular Weight
233.060000
Exact Mass
231.963610
InChI
InChI=1S/C10H5BrN2/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-5H
InChIKey
KWFDPQVAZMUCMA-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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