CAS RN: 621-56-7
3-(Diethylamino)-1,2-propanediol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD1721
- Purity/Analytical Methods: >98.0%(GC)(T)
621-56-7 / 3-(diethylamino)propane-1,2-diol
Basic Information
CAS
621-56-7
Multi CAS
Yes
Molecular Formula
C7H17NO2
Molecular Weight
147.220000
Exact Mass
147.125929
InChI
InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3
InChIKey
LTACQVCHVAUOKN-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear light yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.88
TPSA
43.7
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.29
XLogP3
-0.3
Consensus LogP
-0.3
Log S (ESOL)
-0.22
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
