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CAS 186666-77-3 6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-methyl-3-oxo-(9CI) molecular structure lightbox
CAS RN: 186666-77-3

6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-methyl-3-oxo-(9CI)

  • Product code: SSC-086759
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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 186666-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

186666-77-3 / 7-methyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonitrile

Standard CAS: 186666-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186666-77-3
Multi CAS
No
Molecular Formula
C10H9N3O
Molecular Weight
187.200000
Exact Mass
187.074562
SMILES
CC1=CC2=C(C=C1C#N)NC(=O)CN2
InChI
InChI=1S/C10H9N3O/c1-6-2-8-9(3-7(6)4-11)13-10(14)5-12-8/h2-3,12H,5H2,1H3,(H,13,14)
InChIKey
XWLUIYSUIHFKNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.01
TPSA
64.92

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-2.99

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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