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CAS 203389-27-9 1-Methyl-3-octyl-1H-imidazolium nitrate molecular structure lightbox
CAS RN: 203389-27-9

1-Methyl-3-octyl-1H-imidazolium nitrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250820 5ml / 25ml / 100ml Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS203389-27-9
  • Purity/Analytical Methods: >99.0%
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203389-27-9 / 1-methyl-3-octylimidazol-1-ium nitrate

Standard CAS: 203389-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203389-27-9
Multi CAS
No
Molecular Formula
C12H23N3O3
Molecular Weight
257.330000
Exact Mass
257.173942
SMILES
CCCCCCCCN1C=C[N+](=C1)C.[N+](=O)([O-])[O-]
InChI
InChI=1S/C12H23N2.NO3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3)4/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKey
NQHPXYPSGSMQMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
69.35
TPSA
75.01

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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