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CAS 121325-67-5 2-Imidazolidone hemihydrate molecular structure lightbox
CAS RN: 121325-67-5

2-Imidazolidone hemihydrate

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Batchno.20260128 100g In stock Inquiry
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  • Product code: starshine_CAS121325-67-5
  • Purity/Analytical Methods: >99.0%
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121325-67-5 / bis(imidazolidin-2-one);hydrate

ethylene urea hemihydrate | Imidazolidin-2-one Hydrate | Imidazolidin-2-one hemihydrate

Standard CAS: 121325-67-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121325-67-5
Multi CAS
Yes
Molecular Formula
C6H14N4O3
Molecular Weight
190.200000
Exact Mass
190.106590
SMILES
C1CNC(=O)N1.C1CNC(=O)N1.O
InChI
InChI=1S/2C3H6N2O.H2O/c2*6-3-4-1-2-5-3;/h2*1-2H2,(H2,4,5,6);1H2
InChIKey
KPRJGGOOWATRNT-UHFFFAOYSA-N
Synonyms
ethylene urea hemihydrate Imidazolidin-2-one Hydrate Imidazolidin-2-one hemihydrate SCHEMBL3260500 VYXGDNJISSXLEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
4
Molar refractivity
46.42
TPSA
113.76

LogP / Solubility

WLOGP
-2.23
MLOGP
-1.96
XLogP3
-2.23
Consensus LogP
-2.14
Log S (ESOL)
0.38
Class (ESOL)
Highly soluble
Log S (Ali)
0.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.95
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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