CAS RN: 7313-22-6
N,N,N’,N’-Tetramethylmalonamide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTT1891
- Purity/Analytical Methods: >97.0%(GC)
7313-22-6 / N,N,N',N'-tetramethylpropanediamide
Basic Information
CAS
7313-22-6
Multi CAS
No
Molecular Formula
C7H14N2O2
Molecular Weight
158.200000
Exact Mass
158.105528
InChI
InChI=1S/C7H14N2O2/c1-8(2)6(10)5-7(11)9(3)4/h5H2,1-4H3
InChIKey
AOXCXILUIVQCHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.01
TPSA
40.62
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.6
Consensus LogP
-0.48
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
