![CAS 19070-91-8 Dibutylammonium Acetate (ca. 0.5mol/L in Water) [Ion-Pair Reagent for LC-MS] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5702-jpgcontextbwfzdgvyfhjvb3r8mjc3odd8aw1hz2uvanblz3xonzqvadnllzg5mjg1mtk0ntq3ntavqtu3mdiuanbnfdi2zwmxzwjjytjmzjk0zdewnmfindfknme5yzhlnzc3zdczntvknzuwmwm4ntawmdnlzmq5mjaynwjhnda3mdi.jpeg)
CAS RN: 19070-91-8
Dibutylammonium Acetate (ca. 0.5mol/L in Water) [Ion-Pair Reagent for LC-MS]
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250331 | 5ml / 25ml / 100ml / 500ml | Confirm by inquiry | Shanghai, Shandong, Chongqing, Hebei | Inquiry |
- Product code: ICTA5702
19070-91-8 / acetic acid;N-butylbutan-1-amine
Basic Information
CAS
19070-91-8
Multi CAS
No
Molecular Formula
C10H23NO2
Molecular Weight
189.300000
Exact Mass
189.172879
SMILES
CCCCNCCCC.CC(=O)O
InChI
InChI=1S/C8H19N.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h9H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKey
MQFIKAWTCOXAAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56
TPSA
49.33
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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