CAS RN: 57013-09-9
2-Imidazolidinone, 1-(chloroacetyl)- (6CI,9CI)
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS57013-09-9
- Purity/Analytical Methods: >99.0%
57013-09-9 / 1-(2-chloroacetyl)imidazolidin-2-one
Basic Information
CAS
57013-09-9
Multi CAS
No
Molecular Formula
C5H7CLN2O2
Molecular Weight
162.570000
Exact Mass
162.019605
InChI
InChI=1S/C5H7ClN2O2/c6-3-4(9)8-2-1-7-5(8)10/h1-3H2,(H,7,10)
InChIKey
GZQIJKIKCCPGKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.83
TPSA
49.41
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.2
XLogP3
-0.3
Consensus LogP
-0.24
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-3.87
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
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