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CAS 5447-87-0 2-(1-PHENYLETHYLIDENE)MALONONITRILE molecular structure lightbox
CAS RN: 5447-87-0

2-(1-PHENYLETHYLIDENE)MALONONITRILE

  • Product code: SSC-162172
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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 5447-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

5447-87-0 / 2-(1-phenylethylidene)propanedinitrile

Standard CAS: 5447-87-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5447-87-0
Multi CAS
Yes
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
InChI
InChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3
InChIKey
ZVOMMPYHGITOEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.26
TPSA
47.58

LogP / Solubility

WLOGP
2.51
MLOGP
2.2
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-1.97

Drug-likeness / Medicinal Chemistry

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

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