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CAS 398460-83-8 1,3-diisopropyl-1H-imidazol-3-ium iodide molecular structure lightbox
CAS RN: 398460-83-8

1,3-diisopropyl-1H-imidazol-3-ium iodide

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 100mg In stock Shanghai Inquiry
Batchno.20250115 10g In stock Shanghai Inquiry
Batchno.20251207 1g In stock Shanghai Inquiry
Batchno.20260212 250mg In stock Shanghai Inquiry
Batchno.20250220 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS398460-83-8
  • Purity/Analytical Methods: >99.0%
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398460-83-8 / 1,3-di(propan-2-yl)imidazol-1-ium iodide

Standard CAS: 398460-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
398460-83-8
Multi CAS
No
Molecular Formula
C9H17In2
Molecular Weight
280.150000
Exact Mass
280.043650
InChI
InChI=1S/C9H17N2.HI/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKey
UGNDUVBEMOJSIT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.4
TPSA
8.81

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.92
XLogP3
-1.06
Consensus LogP
-1.01
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-5.18

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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