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CAS 152803-05-9 3-Pyridinecarbonitrile, 5-ethynyl- (9CI) molecular structure lightbox
CAS RN: 152803-05-9

3-Pyridinecarbonitrile, 5-ethynyl- (9CI)

  • Product code: SSC-062487
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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 152803-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

152803-05-9 / 5-ethynylpyridine-3-carbonitrile

Standard CAS: 152803-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152803-05-9
Multi CAS
No
Molecular Formula
C8H4N2
Molecular Weight
128.130000
Exact Mass
128.037448
SMILES
C#CC1=CC(=CN=C1)C#N
InChI
InChI=1S/C8H4N2/c1-2-7-3-8(4-9)6-10-5-7/h1,3,5-6H
InChIKey
BHGKLLLDELXBOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.89
TPSA
36.68

LogP / Solubility

WLOGP
0.93
MLOGP
0.81
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
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)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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