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CAS 22710-07-2 2,3-Dimethylpyridine-N-oxide molecular structure lightbox
CAS RN: 22710-07-2

2,3-Dimethylpyridine-N-oxide

  • Product code: SSC-110745
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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 22710-07-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

22710-07-2 / 2,3-dimethyl-1-oxidopyridin-1-ium

Standard CAS: 22710-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22710-07-2
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
CC1=C([N+](=CC=C1)[O-])C
InChI
InChI=1S/C7H9NO/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey
QWLULCKKOHDCIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
34.88
TPSA
26.94

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-2.81

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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