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CAS 13341-18-9 3-Ethylisonicotinonitrile molecular structure lightbox
CAS RN: 13341-18-9

3-Ethylisonicotinonitrile

  • Product code: SSC-040092
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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 13341-18-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13341-18-9 / 3-ethylpyridine-4-carbonitrile

Standard CAS: 13341-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13341-18-9
Multi CAS
No
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
SMILES
CCC1=C(C=CN=C1)C#N
InChI
InChI=1S/C8H8N2/c1-2-7-6-10-4-3-8(7)5-9/h3-4,6H,2H2,1H3
InChIKey
DTRNETTYKHGFAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.33
TPSA
36.68

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-2.45

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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