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CAS 84803-57-6 (4-tert-butyl-2,6-dimethylphenyl)acetonitrile molecular structure lightbox
CAS RN: 84803-57-6

(4-tert-butyl-2,6-dimethylphenyl)acetonitrile

  • Product code: SSC-192433
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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 84803-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

84803-57-6 / 2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile

Standard CAS: 84803-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84803-57-6
Multi CAS
No
Molecular Formula
C14H19N
Molecular Weight
201.310000
Exact Mass
201.151750
InChI
InChI=1S/C14H19N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6H2,1-5H3
InChIKey
ZUXNULGHCOXCFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
63.93
TPSA
23.79

LogP / Solubility

WLOGP
3.67
MLOGP
3.23
XLogP3
4
Consensus LogP
3.63
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-1.34

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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