![CAS 120868-66-8 1-[(6-chloropyridin-3-yl)Methyl]iMidazolidin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/120868-66-8.gif)
CAS RN: 120868-66-8
1-[(6-chloropyridin-3-yl)Methyl]iMidazolidin-2-one
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS120868-66-8
- Purity/Analytical Methods: >99.0%
120868-66-8 / 1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-one
imidacloprid-urea | Imidacloprid urea | CHEBI:83544
Basic Information
CAS
120868-66-8
Multi CAS
No
Molecular Formula
C9H10ClN3O
Molecular Weight
211.650000
Exact Mass
211.051240
SMILES
C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
InChIKey
ADWTYURAFSWNSU-UHFFFAOYSA-N
Synonyms
imidacloprid-urea
Imidacloprid urea
CHEBI:83544
575W874H6J
DTXSID1037563
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.06
TPSA
45.23
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
0.7
Consensus LogP
1.02
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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