CAS RN: 4985-85-7
N-(3-Aminopropyl)diethanolamine
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: ICTA1280
- Purity/Analytical Methods: >90.0%(GC)
4985-85-7 / 2-[3-aminopropyl(2-hydroxyethyl)amino]ethanol
Basic Information
CAS
4985-85-7
Multi CAS
No
Molecular Formula
C7H18N2O2
Molecular Weight
162.230000
Exact Mass
162.136828
InChI
InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2
InChIKey
FKJVYOFPTRGCSP-UHFFFAOYSA-N
Physical Properties
Physical Description
Aminopropyldiethanolamine appears as a colorless liquid with a faint fishlike odor. May burn though it may require some effort to ignite. Corrosive to tissue. Produces toxic oxides of nitrogen during combustion.
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
44.28
TPSA
69.72
LogP / Solubility
WLOGP
-1.38
MLOGP
-1.22
XLogP3
-1.7
Consensus LogP
-1.43
Log S (ESOL)
0.48
Class (ESOL)
Highly soluble
Log S (Ali)
0.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.69
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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