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CAS 21789-36-6 2,4-Dimethylbenzonitrile molecular structure lightbox
CAS RN: 21789-36-6

2,4-Dimethylbenzonitrile

  • Product code: SSC-105145
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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: 5g
  • Available purity: ＞97%
  • 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 21789-36-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

21789-36-6 / 2,4-dimethylbenzonitrile

Standard CAS: 21789-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21789-36-6
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
CC1=CC(=C(C=C1)C#N)C
InChI
InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3
InChIKey
QLZDTHTXOUOSCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
40.63
TPSA
23.79

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.23
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-1.98

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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