CAS RN: 53369-79-2
N,N,N’,N’-Tetramethyl-2,2-dimethyl-1,3-propanediamine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTT1008
- Purity/Analytical Methods: >97.0%(T)
53369-79-2 / N,N,N',N',2,2-hexamethylpropane-1,3-diamine
Basic Information
CAS
53369-79-2
Multi CAS
No
Molecular Formula
C9H22N2
Molecular Weight
158.280000
Exact Mass
158.178299
InChI
InChI=1S/C9H22N2/c1-9(2,7-10(3)4)8-11(5)6/h7-8H2,1-6H3
InChIKey
MOBAUGYLXJCSAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
50.89
TPSA
6.48
LogP / Solubility
WLOGP
1.14
MLOGP
0.99
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.88
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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