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CAS 3531-24-6 3,3-(Diphenyl)acrylonitrile molecular structure lightbox
CAS RN: 3531-24-6

3,3-(Diphenyl)acrylonitrile

  • Product code: SSC-142282
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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 3531-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

3531-24-6 / 3,3-diphenylprop-2-enenitrile

Standard CAS: 3531-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3531-24-6
Multi CAS
Yes
Molecular Formula
C15H11N
Molecular Weight
205.250000
Exact Mass
205.089149
InChI
InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H
InChIKey
RDGWQFSLTSPRBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
65.58
TPSA
23.79

LogP / Solubility

WLOGP
3.64
MLOGP
3.21
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

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

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