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CAS 36715-97-6 3-Methyl-1,2-benzenedicarbonitrile molecular structure lightbox
CAS RN: 36715-97-6

3-Methyl-1,2-benzenedicarbonitrile

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Batchno.20250508 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS36715-97-6
  • Purity/Analytical Methods: >99.0%
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36715-97-6 / 3-methylbenzene-1,2-dicarbonitrile

Standard CAS: 36715-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36715-97-6
Multi CAS
No
Molecular Formula
C9H6N2
Molecular Weight
142.160000
Exact Mass
142.053098
InChI
InChI=1S/C9H6N2/c1-7-3-2-4-8(5-10)9(7)6-11/h2-4H,1H3
InChIKey
OHVMIPVAUWCHCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
40.61
TPSA
47.58

LogP / Solubility

WLOGP
1.74
MLOGP
1.52
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.35

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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