![CAS 344779-07-3 4-(2-Dimethylamino-ethyl)-[1,4]diazepan-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/344779-07-3.gif)
CAS RN: 344779-07-3
4-(2-Dimethylamino-ethyl)-[1,4]diazepan-5-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS344779-07-3
- Purity/Analytical Methods: >99.0%
344779-07-3 / 4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
Basic Information
CAS
344779-07-3
Multi CAS
No
Molecular Formula
C9H19N3O
Molecular Weight
185.270000
Exact Mass
185.152812
InChI
InChI=1S/C9H19N3O/c1-11(2)7-8-12-6-5-10-4-3-9(12)13/h10H,3-8H2,1-2H3
InChIKey
NEYJQNBUBDIATQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.62
TPSA
35.58
LogP / Solubility
WLOGP
-0.63
MLOGP
-0.56
XLogP3
-1
Consensus LogP
-0.73
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
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)
-4.3
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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