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CAS 23821-37-6 3-OXO-3-PYRIDIN-4-YL-PROPIONITRILE molecular structure lightbox
CAS RN: 23821-37-6

3-OXO-3-PYRIDIN-4-YL-PROPIONITRILE

  • Product code: SSC-116071
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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: 5g
  • 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 23821-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

23821-37-6 / 3-oxo-3-pyridin-4-ylpropanenitrile

Standard CAS: 23821-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23821-37-6
Multi CAS
No
Molecular Formula
C8H6N2O
Molecular Weight
146.150000
Exact Mass
146.048013
SMILES
C1=CN=CC=C1C(=O)CC#N
InChI
InChI=1S/C8H6N2O/c9-4-1-8(11)7-2-5-10-6-3-7/h2-3,5-6H,1H2
InChIKey
PPBAZOANEQPCKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.8
TPSA
53.75

LogP / Solubility

WLOGP
1.18
MLOGP
1.03
XLogP3
0.2
Consensus LogP
0.8
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-2.78

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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