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CAS 905972-84-1 1-octyl-3-methylimidazolium dicyanamide molecular structure lightbox
CAS RN: 905972-84-1

1-octyl-3-methylimidazolium dicyanamide

  • Product code: SSC-203155
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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: ＞97%
  • 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 905972-84-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

905972-84-1 / cyanoiminomethylideneazanide;1-methyl-3-octylimidazol-1-ium

Standard CAS: 905972-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
905972-84-1
Multi CAS
No
Molecular Formula
C14H23N5
Molecular Weight
261.370000
Exact Mass
261.195346
InChI
InChI=1S/C12H23N2.C2N3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1-5-2-4/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKey
BAPSPLZXQMZGAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
75.39
TPSA
67.26

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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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