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CAS 21863-57-0 2-(QUINOLIN-3-YL)ACETONITRILE molecular structure lightbox
CAS RN: 21863-57-0

2-(QUINOLIN-3-YL)ACETONITRILE

  • Product code: SSC-105345
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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 21863-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21863-57-0 / 2-quinolin-3-ylacetonitrile

Standard CAS: 21863-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21863-57-0
Multi CAS
No
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
SMILES
C1=CC=C2C(=C1)C=C(C=N2)CC#N
InChI
InChI=1S/C11H8N2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7-8H,5H2
InChIKey
AMNPNQPJCREQBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.06
TPSA
36.68

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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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