CAS RN: 137514-20-6
1-Aziridinecarboxamide,N,N,2-trimethyl-(9CI)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS137514-20-6
- Purity/Analytical Methods: >99.0%
137514-20-6 / N,N,2-trimethylaziridine-1-carboxamide
Basic Information
CAS
137514-20-6
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
SMILES
CC1CN1C(=O)N(C)C
InChI
InChI=1S/C6H12N2O/c1-5-4-8(5)6(9)7(2)3/h5H,4H2,1-3H3
InChIKey
VGGNVBNNVSIGKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
1
Molar refractivity
35.25
TPSA
23.32
LogP / Solubility
WLOGP
0.37
MLOGP
0.32
XLogP3
-0.1
Consensus LogP
0.2
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
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)
-3.24
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
2.5
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