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CAS 42561-71-7 2-[(2E)-4-BROMOBUT-2-EN-1-YL]-1H-ISOINDOLE-1,3(2H)-DIONE molecular structure lightbox
CAS RN: 42561-71-7

2-[(2E)-4-BROMOBUT-2-EN-1-YL]-1H-ISOINDOLE-1,3(2H)-DIONE

  • Product code: SSC-150878
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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: 0.1g, 0.25g, 1g, 5g
  • 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 42561-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

42561-71-7 / 2-[(E)-4-bromobut-2-enyl]isoindole-1,3-dione

Standard CAS: 42561-71-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42561-71-7
Multi CAS
Yes
Molecular Formula
BC12H10O2Rn
Molecular Weight
280.120000
Exact Mass
278.989490
InChI
InChI=1S/C12H10BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8H2/b4-3+
InChIKey
SEQICEWHVVSOCY-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
64.74
TPSA
37.38

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

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