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[ CAS No. 80-65-9 ] {[proInfo.proName]}

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Chemical Structure| 80-65-9
Chemical Structure| 80-65-9
Structure of 80-65-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80-65-9 ]

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Product Details of [ 80-65-9 ]

CAS No. :80-65-9 MDL No. :MFCD00020871
Formula : C3H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KYCJNIUHWNJNCT-UHFFFAOYSA-N
M.W : 102.09 Pubchem ID :65725
Synonyms :
AOZ
Chemical Name :3-Aminooxazolidin-2-one

Calculated chemistry of [ 80-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.61
TPSA : 55.56 ?2

Pharmacokinetics

GI absorption : High
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) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : -1.07
Log Po/w (MLOGP) : -0.87
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : -0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.06
Solubility : 118.0 mg/ml ; 1.15 mol/l
Class : Highly soluble
Log S (Ali) : 0.16
Solubility : 149.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.76
Solubility : 586.0 mg/ml ; 5.74 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 80-65-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-65-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 80-65-9 ]

[ 80-65-9 ] Synthesis Path-Downstream   1~19

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YieldReaction ConditionsOperation in experiment
75% With sodium methylate; for 4.0h;Reflux; 15.2g (0.2mol) 2-hydrazinoethanol (Intermediate 1), 31.0g (0.2mol) diethyl carbonate, and 3.0g (57mmol) sodium methoxide were added to a 100ml three-necked flask, and were refluxed for 4 hours, and after cooling, solids were precipitated, filtrated under vacuum, and dried. The solvent in the mother solution was removed by distillation. After column chromatography (eluent: methanol/dichloromethane (at a ratio of 1:20 by volume)), the obtained white solid and the dried solid were recrystallized in ethanol, to get 15.3g product (Intermediate 2), with a yield of 75%. 1H-NMR(400MHz,D2O)deltappm:4.33(2H,t,J=8.0Hz,J=8.0Hz),3.94(2H,s),3.70(2H,t,J= 4.0Hz,J=4.0Hz);EI-MS(m/z):103.1[M+H]+; m.p. 64-66C.
62.81% With sodium methylate; for 4.0h;Reflux; Initially, 2-hydrazine ethanol (22.80 g, 0.30 mol), diethyl carbonate(47.10 g, 0.39 mol), and sodium methoxide (4.50 g, 0.09 mol)were added into a 100 mL three-neck flask. The solutionwas heatedunder reflux for 4 h. After cooling to room temperature, the solid precipitate was filtered, and the solids were dried. The solvent wasevaporated to dryness. Column chromatography was performed onthe products (methanol/dichloromethane V/V, 1: 40). The whiteand dry solid was recrystallized with ethanol. The white solidweighed 19.22 g and provided a yield of 62.81%. 1H NMR (400 MHz,DMSO-d6) delta 4.67 (s, 2H), 4.32-4.20 (m, 2H), 2.65-2.57 (m, 2H); 13CNMR (DMSO-d6): delta 161.51, 62.61, 46.04. HRMS (ESI) m/z: calcd. forC3H6N2O2[M + H]+: 103.0508, found: 103.0504.
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  • 2-(4-methyl-piperazin-1-yl)-3-[(2-oxo-oxazolidin-3-ylimino)-methyl]-pyrido[1,2-<i>a</i>]pyrimidin-4-one [ No CAS ]
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Technical Information

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