CAS RN: 60558-96-5
N,N,N’,N’-TETRAETHYL-1,3-PROPANEDIAMINE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS60558-96-5
- Purity/Analytical Methods: >99.0%
60558-96-5 / N,N,N',N'-tetraethylpropane-1,3-diamine
Basic Information
CAS
60558-96-5
Multi CAS
No
Molecular Formula
C11H26N2
Molecular Weight
186.340000
Exact Mass
186.209599
InChI
InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3
InChIKey
RCZLVPFECJNLMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
60.19
TPSA
6.48
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.54
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)
-2.39
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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