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CAS 76574-43-1 2-(2,3-Dimethylphenyl)acetonitrile molecular structure lightbox
CAS RN: 76574-43-1

2-(2,3-Dimethylphenyl)acetonitrile

  • Product code: SSC-185969
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 76574-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

76574-43-1 / 2-(2,3-dimethylphenyl)acetonitrile

Standard CAS: 76574-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76574-43-1
Multi CAS
No
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
InChI
InChI=1S/C10H11N/c1-8-4-3-5-10(6-7-11)9(8)2/h3-5H,6H2,1-2H3
InChIKey
UMBJWBJQJMILOQ-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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