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CAS 116308-38-4 4-Pyridinecarbonitrile,2-formyl-(9CI) molecular structure lightbox
CAS RN: 116308-38-4

4-Pyridinecarbonitrile,2-formyl-(9CI)

  • Product code: SSC-016382
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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: ＞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 116308-38-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

116308-38-4 / 2-formylpyridine-4-carbonitrile

2-Formylisonicotinonitrile | 2-formylpyridine-4-carbonitrile | 4-Cyanopyridine-2-carboxaldehyde

Standard CAS: 116308-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116308-38-4
Multi CAS
No
Molecular Formula
C7H4N2O
Molecular Weight
132.120000
Exact Mass
132.032363
SMILES
C1=CN=C(C=C1C#N)C=O
InChI
InChI=1S/C7H4N2O/c8-4-6-1-2-9-7(3-6)5-10/h1-3,5H
InChIKey
MKTLVFRYWOEUPJ-UHFFFAOYSA-N
Synonyms
2-Formylisonicotinonitrile 2-formylpyridine-4-carbonitrile 4-Cyanopyridine-2-carboxaldehyde 4-Pyridinecarbonitrile, 2-formyl- MFCD12546404

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.34
TPSA
53.75

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.4
Consensus LogP
0.61
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.2
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)
-2.98

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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