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CAS 1007398-58-4 1-octyl-2,3-dimethylimidazolium chloride molecular structure lightbox
CAS RN: 1007398-58-4

1-octyl-2,3-dimethylimidazolium chloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260413 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-001442
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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 1007398-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

1007398-58-4 / 1,2-dimethyl-3-octylimidazol-1-ium chloride

2,3-Dimethyl-1-octyl-1H-imidazol-3-ium chloride | DTXSID00849390 | RefChem:244993

Standard CAS: 1007398-58-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007398-58-4
Multi CAS
Yes
Molecular Formula
C13H25ClN2
Molecular Weight
244.800000
Exact Mass
244.170627
SMILES
CCCCCCCCN1C=C[N+](=C1C)C.[Cl-]
InChI
InChI=1S/C13H25N2.ClH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-12H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKey
YDTHOJLJYVCNIM-UHFFFAOYSA-M
Synonyms
2,3-Dimethyl-1-octyl-1H-imidazol-3-ium chloride DTXSID00849390 RefChem:244993 DTXCID30800131 1-Octyl-2,3-Dimethylimidazolium Chloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
63.72
TPSA
8.81

LogP / Solubility

WLOGP
-0.01
MLOGP
-0.01
XLogP3
-0.01
Consensus LogP
-0.01
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-4.22

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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