Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
922521-06-0 / 1-butyl-2,3-dimethylimidazol-3-ium nitrate
Basic Information
CAS
922521-06-0
Multi CAS
Yes
Molecular Formula
C9H17N3O3
Molecular Weight
215.250000
Exact Mass
215.126991
InChI
InChI=1S/C9H17N2.NO3/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3)4/h7-8H,4-6H2,1-3H3;/q+1;-1
InChIKey
JJLAZVCVBALAEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.61
TPSA
75.01
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.18
Consensus LogP
1.13
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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