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CAS 2301-80-6 1 4-DIMETHYLPYRIDINIUM IODIDE 99 molecular structure lightbox
CAS RN: 2301-80-6

1 4-DIMETHYLPYRIDINIUM IODIDE 99

  • Product code: SSC-111771
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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: 25g
  • 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 2301-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

2301-80-6 / 1,4-dimethylpyridin-1-ium iodide

Standard CAS: 2301-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2301-80-6
Multi CAS
No
Molecular Formula
C7H10IN
Molecular Weight
235.070000
Exact Mass
234.985800
SMILES
CC1=CC=[N+](C=C1)C.[I-]
InChI
InChI=1S/C7H10N.HI/c1-7-3-5-8(2)6-4-7;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKey
YOBTXORLVXZWSR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
32.35
TPSA
3.88

LogP / Solubility

WLOGP
-2.18
MLOGP
-1.91
XLogP3
-2.18
Consensus LogP
-2.09
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
0.08
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.62
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.7

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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