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CAS 415718-60-4 4-(5-BROMOTHIOPHEN-2-YL)BENZONITRILE molecular structure lightbox
CAS RN: 415718-60-4

4-(5-BROMOTHIOPHEN-2-YL)BENZONITRILE

  • Product code: SSC-149977
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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: ≥95%
  • 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 415718-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

415718-60-4 / 4-(5-bromothiophen-2-yl)benzonitrile

Standard CAS: 415718-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
415718-60-4
Multi CAS
No
Molecular Formula
BC11H6RnS
Molecular Weight
264.140000
Exact Mass
262.940430
InChI
InChI=1S/C11H6BrNS/c12-11-6-5-10(14-11)9-3-1-8(7-13)2-4-9/h1-6H
InChIKey
XZVRXWYTEUTNOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.17
TPSA
23.79

LogP / Solubility

WLOGP
4.05
MLOGP
3.57
XLogP3
4
Consensus LogP
3.87
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

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

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