CAS RN: 4402-32-8
1-Diethylamino-2-propanol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD0471
- Purity/Analytical Methods: >98.0%(GC)(T)
4402-32-8 / 1-(diethylamino)propan-2-ol
Basic Information
CAS
4402-32-8
Multi CAS
Yes
Molecular Formula
C7H17NO
Molecular Weight
131.220000
Exact Mass
131.131014
InChI
InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3
InChIKey
BHUXAQIVYLDUQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.47
TPSA
23.47
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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