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CAS 10129-59-6 PyridiniuM, 4-(ethoxycarbonyl)-1-Methyl-, iodide molecular structure lightbox
CAS RN: 10129-59-6

PyridiniuM, 4-(ethoxycarbonyl)-1-Methyl-, iodide

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Batchno.20250228 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10129-59-6
  • Purity/Analytical Methods: >99.0%
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10129-59-6 / ethyl 1-methylpyridin-1-ium-4-carboxylate iodide

4-(Ethoxycarbonyl)-1-methylpyridin-1-ium iodide | ethyl 1-methylpyridin-1-ium-4-carboxylate;iodide | Pyridinium, 4-(ethoxycarbonyl)-1-methyl-, iodide

Standard CAS: 10129-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10129-59-6
Multi CAS
No
Molecular Formula
C9H12INO2
Molecular Weight
293.100000
Exact Mass
292.991280
SMILES
CCOC(=O)C1=CC=[N+](C=C1)C.[I-]
InChI
InChI=1S/C9H12NO2.HI/c1-3-12-9(11)8-4-6-10(2)7-5-8;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKey
SFWONOUKADVLTA-UHFFFAOYSA-M
Synonyms
4-(Ethoxycarbonyl)-1-methylpyridin-1-ium iodide ethyl 1-methylpyridin-1-ium-4-carboxylate;iodide Pyridinium, 4-(ethoxycarbonyl)-1-methyl-, iodide 4-(Ethoxycarbonyl)-1-methylpyridin-1-iumiodide SCHEMBL2890665

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.57
TPSA
30.18

LogP / Solubility

WLOGP
-2.31
MLOGP
-2.02
XLogP3
-2.31
Consensus LogP
-2.21
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.11
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)
-6.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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