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CAS 13106-24-6 N,N-Dibutyl-N-methylbutan-1-aminium methyl sulfate molecular structure lightbox
CAS RN: 13106-24-6

N,N-Dibutyl-N-methylbutan-1-aminium methyl sulfate

  • Product code: SSC-037724
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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: 5g
  • Available purity: ≥95%
  • 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 13106-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

13106-24-6 / methyl sulfate;tributyl(methyl)azanium

Standard CAS: 13106-24-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13106-24-6
Multi CAS
No
Molecular Formula
C14H33NO4S
Molecular Weight
311.480000
Exact Mass
311.213030
SMILES
CCCC[N+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
InChI
InChI=1S/C13H30N.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
FIMHASWLGDDANN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
82.22
TPSA
66.43

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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