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CAS 96563-12-1 4,5-diethylbenzene-1,2-dicarbonitrile molecular structure lightbox
CAS RN: 96563-12-1

4,5-diethylbenzene-1,2-dicarbonitrile

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Batchno.20250802 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS96563-12-1
  • Purity/Analytical Methods: >99.0%
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96563-12-1 / 4,5-diethylbenzene-1,2-dicarbonitrile

Standard CAS: 96563-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96563-12-1
Multi CAS
No
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
InChI
InChI=1S/C12H12N2/c1-3-9-5-11(7-13)12(8-14)6-10(9)4-2/h5-6H,3-4H2,1-2H3
InChIKey
HTZTVMKBRKYSKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.63
TPSA
47.58

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.03

Drug-likeness / Medicinal Chemistry

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

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