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CAS 3020-06-2 3,4-DIMETHYLPHENYLACETONITRILE molecular structure lightbox
CAS RN: 3020-06-2

3,4-DIMETHYLPHENYLACETONITRILE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260104 1g In stock Inquiry
Batchno.20260411 5g In stock Inquiry
  • Product code: starshine_CAS3020-06-2
  • Purity/Analytical Methods: >99.0%
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3020-06-2 / 2-(3,4-dimethylphenyl)acetonitrile

Standard CAS: 3020-06-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3020-06-2
Multi CAS
Yes
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
InChI
InChI=1S/C10H11N/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,7H,5H2,1-2H3
InChIKey
XNSHCUIBMZSUGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.23
TPSA
23.79

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-1.92

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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