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CAS 2571-52-0 2,4,6-TRIMETHYLBENZONITRILE molecular structure lightbox
CAS RN: 2571-52-0

2,4,6-TRIMETHYLBENZONITRILE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-122168
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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: 25g
  • 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 2571-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

2571-52-0 / 2,4,6-trimethylbenzonitrile

Standard CAS: 2571-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2571-52-0
Multi CAS
No
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
SMILES
CC1=CC(=C(C(=C1)C)C#N)C
InChI
InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
InChIKey
SNIZBGQMWRHNDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
45.37
TPSA
23.79

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-1.84

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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