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CAS 36715-95-4 dimethyl phthalonitrile molecular structure lightbox
CAS RN: 36715-95-4

dimethyl phthalonitrile

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  • Product code: starshine_CAS36715-95-4
  • Purity/Analytical Methods: >99.0%
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36715-95-4 / 3,4-dimethylbenzene-1,2-dicarbonitrile

Standard CAS: 36715-95-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36715-95-4
Multi CAS
Yes
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
InChI
InChI=1S/C10H8N2/c1-7-3-4-9(5-11)10(6-12)8(7)2/h3-4H,1-2H3
InChIKey
CIULPBFCSZUVLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
45.35
TPSA
47.58

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.22

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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