[email protected]
CAS 166588-20-1 4,4’-Malonyldibenzonitrile molecular structure lightbox
CAS RN: 166588-20-1

4,4’-Malonyldibenzonitrile

  • Product code: SSC-072707
GET A QUOTE
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
Request Bulk Quote

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 166588-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

166588-20-1 / 4-[3-(4-cyanophenyl)-3-oxopropanoyl]benzonitrile

Standard CAS: 166588-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166588-20-1
Multi CAS
No
Molecular Formula
C17H10N2O2
Molecular Weight
274.270000
Exact Mass
274.074228
SMILES
C1=CC(=CC=C1C#N)C(=O)CC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H10N2O2/c18-10-12-1-5-14(6-2-12)16(20)9-17(21)15-7-3-13(11-19)4-8-15/h1-8H,9H2
InChIKey
LZVNVZXXLUCDLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
75.59
TPSA
81.72

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us