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[ CAS No. 80-73-9 ] {[proInfo.proName]}

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Chemical Structure| 80-73-9
Chemical Structure| 80-73-9
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Product Details of [ 80-73-9 ]

CAS No. :80-73-9 MDL No. :MFCD00003188
Formula : C5H10N2O Boiling Point : -
Linear Structure Formula :C3H4(NCH3)2O InChI Key :CYSGHNMQYZDMIA-UHFFFAOYSA-N
M.W : 114.15 Pubchem ID :6661
Synonyms :

Calculated chemistry of [ 80-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.25
TPSA : 23.55 ?2

Pharmacokinetics

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) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -0.78
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.24
Solubility : 65.8 mg/ml ; 0.577 mol/l
Class : Very soluble
Log S (Ali) : 0.46
Solubility : 331.0 mg/ml ; 2.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.01
Solubility : 117.0 mg/ml ; 1.03 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 80-73-9 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H302-H318-H361-H402 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-73-9 ]

* 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 [ 80-73-9 ]

[ 80-73-9 ] Synthesis Path-Downstream   1~3

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YieldReaction ConditionsOperation in experiment
96.6% With phosgene; In tetrachloromethane; at 5 - 50℃; for 5.5h; For 1000 ml three port in the reaction bottle, by adding 1,3-dimethyl-2-imidazolidinone (34.2 g, 0.3 mol), carbon tetrachloride (400 ml), stirring slowly dropwise solid phosgene carbon tetrachloride solution (containing solid phosgene 30 g, 0.1 mole, carbon tetrachloride 100 ml), the reaction mixture is kept below 5 C, violent mixing 0.5 hours, the reaction at room temperature 1 hour, heating to 50 C, maintain 4 hours. To be the reaction product is cooled to room temperature, filter, a small amount of carbon tetrachloride washing, get a pure white crystalline product chloropivaloyl 1,3-dimethyl-2-chlorotrifluoromethylbenzene imidazoline 49 g, yield of 96.6%,
70.1% With oxalyl dichloride; In benzene; at 20℃; for 5h;Inert atmosphere; Under an inert atmosphere, 1,3-Dimethyl-2-imidazolidinone (7.0 mL, 64 mmol) was dissolved in anhydrous benzene (25 mL). To this oxalyl chloride (7.2 mL, 80 mmol) was added, and the solution was refluxed for 5 hours, and allowed to sit at room temperature overnight. The solution was filtered quickly to give 2-chloro-1,3-dimethylimidazolinium chloride (7.5815 g, 44.85 mmol) in 70.1% yield.
53% With Phthaloyl dichloride; at 140℃; for 5h; 1,3-dimethyl-2-imidazolidinone 3.50g (30.7 mmol), and the mixture was heated for 5 hours and stirred at 140 of chloride phthalic acid 6.54g (32.4 mmol). After cooling, the crystal upon addition of 1,4-dioxane 25mL precipitated, filtered with a glass filter, washed twice with 1,4-dioxane 10 mL, washed once with ether 5 mL, and dried under vacuum. To give 2-chloro-1,3-dimethyl imidazolium chloride 2.72g (53% yield).
With oxalyl dichloride; In chloroform; for 20h;Reflux; Inert atmosphere; Schlenk technique; To a solution of 1,3-dimethyl-2-imidazolidinone (1.0 mL, 9.3 mmol) dissolved in dry CHCl3 (20 mL) was added oxalyl chloride (3.9 mL,44.7 mmol) dropwise. The yellow solution was stirred at reflux for 20 h. The solvent was removed under vacuum. The remaining solid was washed twice with Et2O
With oxalyl dichloride; In toluene; at 80℃; for 12h;Inert atmosphere; General procedure: N,N?-Disubstituted cyclic urea (6 mmol) was dissolved in toluene (50 mL) and oxalyl chloride (7.6 g, 5.2 mL, 60 mmol) was added. The resulting mixture was stirred at 80 C for 12 h. The white precipitate was then filtered off under an inert atmosphere, washed with anhydrous Et2O, and dried in vacuo to give the pure chloride as a white solid.
With oxalyl dichloride; In dichloromethane; at 0 - 20℃; for 6h;Inert atmosphere; General procedure: A solution of urea (50mmol) in dry CH2Cl2 (10mL) was added dropwise at 0C under an Argon atmosphere to a solution of freshly distilled oxalyl chloride (55 mmoL) in dry CH2Cl2 (25ml). The reaction mixture was allowed to reach rt. and was stirred at rt 6h. The solvent was then evaporated under reduced pressure to afford a brown solid which was washed with dry Et2O (4×20mL) to give a white solid.
With oxalyl dichloride; In toluene; at 60℃; for 20h;Inert atmosphere; Cooling with ice; General procedure: 1 ml urea derivatives dissolved in 400 ml toluene. 1.2 mol oxalyl chloride dissolved in toluene and then instilled to previous system in ice bath, protected by nitrogen and with strongly stirred. Then stirred in room temperature for 2h and heated in 60 for 20h. The mixture was cooled and filtered in reduced pressure, washed by ethyl acetate to get white solid. Needle-like crystal was harvested with 95%-97% yields after crystallization via ethyl acetate and acetonitrile.

Reference： [1]Patent: CN105367478,2016,A .Location in patent: Paragraph 0021; 0027; 0028
[2]European Journal of Inorganic Chemistry,2005,p. 3815 - 3824
[3]Chemistry - A European Journal,2016,vol. 22,p. 16187 - 16199
[4]Synthesis,2009,p. 2267 - 2277
[5]Helvetica Chimica Acta,1985,vol. 68,p. 1543 - 1556
[6]Journal of Organic Chemistry,2018,vol. 83,p. 13051 - 13062
[7]Tetrahedron Letters,2011,vol. 52,p. 3723 - 3725
[8]Angewandte Chemie - International Edition,2014,vol. 53,p. 11907 - 11911
    Angew. Chem.,2014,vol. 126,p. 12101 - 12105,5
[9]Journal of the American Chemical Society,2006,vol. 128,p. 14185 - 14191
[10]Patent: JP5782331,2015,B2 .Location in patent: Paragraph 0031
[11]Synlett,2003,p. 369 - 371
[12]Chemical Communications,2002,p. 1618 - 1619
[13]Synthesis,2008,p. 917 - 920
[14]Journal of the American Chemical Society,2009,vol. 131,p. 2882 - 2892
[15]European Journal of Inorganic Chemistry,2011,p. 1302 - 1314
[16]Inorganica Chimica Acta,2011,vol. 374,p. 546 - 557
[17]European Journal of Inorganic Chemistry,2012,p. 4833 - 4845
[18]European Journal of Inorganic Chemistry,2013,p. 163 - 171
[19]Tetrahedron,2013,vol. 69,p. 8943 - 8951
[20]Organic Letters,2014,vol. 16,p. 2790 - 2793
[21]Dalton Transactions,2016,vol. 45,p. 16966 - 16983
[22]Angewandte Chemie - International Edition,2017,vol. 56,p. 3360 - 3363
    Angew. Chem.,2017,vol. 129,p. 3408 - 3412,5
[23]Organometallics,2018,vol. 37,p. 1172 - 1180
[24]Journal of Physical Organic Chemistry,2018,vol. 31
[25]Journal of Molecular Liquids,2019,vol. 277,p. 280 - 289
[26]Tetrahedron Letters,2013,vol. 54,p. 6959 - 6963
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