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CAS 366793-17-1 Dihexylammonium Acetate (ca. 0.5mol/L in Water) [Ion-Pair Reagent for LC-MS] molecular structure lightbox
CAS RN: 366793-17-1

Dihexylammonium Acetate (ca. 0.5mol/L in Water) [Ion-Pair Reagent for LC-MS]

  • Product code: SSC-143883
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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: 10g
  • 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 366793-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g 95%+ 0 Out of Stock Hong Kong Inquiry

366793-17-1 / acetic acid;N-hexylhexan-1-amine

Standard CAS: 366793-17-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
366793-17-1
Multi CAS
Yes
Molecular Formula
C14H31NO2
Molecular Weight
245.400000
Exact Mass
245.235479
InChI
InChI=1S/C12H27N.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-2(3)4/h13H,3-12H2,1-2H3;1H3,(H,3,4)
InChIKey
VAMSKEFYAOCCKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.46
TPSA
49.33

LogP / Solubility

WLOGP
3.83
MLOGP
3.37
XLogP3
3.83
Consensus LogP
3.68
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.5

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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