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CAS 87837-08-9 2,2′,2”,2”’-(benzene-1,2,4,5-tetrayl)tetraacetonitrile molecular structure lightbox
CAS RN: 87837-08-9

2,2′,2”,2”’-(benzene-1,2,4,5-tetrayl)tetraacetonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250818 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS87837-08-9
  • Purity/Analytical Methods: >99.0%
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87837-08-9 / 2-[2,4,5-tris(cyanomethyl)phenyl]acetonitrile

Standard CAS: 87837-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87837-08-9
Multi CAS
No
Molecular Formula
C14H10N4
Molecular Weight
234.260000
Exact Mass
234.090546
InChI
InChI=1S/C14H10N4/c15-5-1-11-9-13(3-7-17)14(4-8-18)10-12(11)2-6-16/h9-10H,1-4H2
InChIKey
AVSBFLCZMKZGKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
63.71
TPSA
95.16

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
0.5
Consensus LogP
1.39
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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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