CAS RN: 1641-36-7
butylammonium acetate
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1641-36-7
- Purity/Analytical Methods: >99.0%
1641-36-7 / acetic acid;butan-1-amine
Basic Information
CAS
1641-36-7
Multi CAS
No
Molecular Formula
C6H15NO2
Molecular Weight
133.190000
Exact Mass
133.110279
SMILES
CCCCN.CC(=O)O
InChI
InChI=1S/C4H11N.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-5H2,1H3;1H3,(H,3,4)
InChIKey
LXTKCTMGEWVPTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.27
TPSA
63.32
LogP / Solubility
WLOGP
0.84
MLOGP
0.73
XLogP3
0.84
Consensus LogP
0.8
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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