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CAS 221290-03-5 6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-2-oxo-(9CI) molecular structure lightbox
CAS RN: 221290-03-5

6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-2-oxo-(9CI)

  • Product code: SSC-106475
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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 221290-03-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

221290-03-5 / 2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile

Standard CAS: 221290-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221290-03-5
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1C(=O)NC2=C(N1)C=C(C=C2)C#N
InChI
InChI=1S/C9H7N3O/c10-4-6-1-2-7-8(3-6)11-5-9(13)12-7/h1-3,11H,5H2,(H,12,13)
InChIKey
VCQBDEDRWMCMMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.28
TPSA
64.92

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.6
Consensus LogP
0.78
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.12

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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