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[ CAS No. 37091-73-9 ] {[proInfo.proName]}

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Chemical Structure| 37091-73-9
Chemical Structure| 37091-73-9
Structure of 37091-73-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37091-73-9 ]

CAS No. :37091-73-9 MDL No. :MFCD09039290
Formula : C5H10Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEBBXVHGVADBHA-UHFFFAOYSA-M
M.W :169.05 Pubchem ID :10176306
Synonyms :

Calculated chemistry of [ 37091-73-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 6.25 Ų

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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.85
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : -3.59
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : -0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.95 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 20.9 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 6.14 mg/ml ; 0.0363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 37091-73-9 ]

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 [ 37091-73-9 ]

* 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.

  • Upstream synthesis route of [ 37091-73-9 ]
  • Downstream synthetic route of [ 37091-73-9 ]

[ 37091-73-9 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 143-07-7 ]
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  • [ 112-16-3 ]
Reference: [1] Patent: US5750779, 1998, A,
  • 2
  • [ 5345-47-1 ]
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  • [ 14667-47-1 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 47, p. 16061 - 16082
  • 3
  • [ 80-73-9 ]
  • [ 37091-73-9 ]
YieldReaction ConditionsOperation in experiment
96.6% With phosgene In tetrachloromethane at 5 - 50℃; for 5.5 h; 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 96.6percent,
70.1% With oxalyl dichloride In benzene at 20℃; for 5 h; 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 70.1percent yield.
53% at 140℃; for 5 h; 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 (53percent yield).
Reference: [1] Patent: CN105367478, 2016, A, . Location in patent: Paragraph 0021; 0027; 0028
[2] European Journal of Inorganic Chemistry, 2005, # 19, p. 3815 - 3824
[3] Chemistry - A European Journal, 2016, vol. 22, # 45, p. 16187 - 16199
[4] Synthesis, 2009, # 13, p. 2267 - 2277
[5] Helvetica Chimica Acta, 1985, vol. 68, p. 1543 - 1556
[6] Journal of Organic Chemistry, 2018,
[7] Tetrahedron Letters, 2011, vol. 52, # 29, p. 3723 - 3725
[8] Angewandte Chemie - International Edition, 2014, vol. 53, # 44, p. 11907 - 11911[9] Angew. Chem., 2014, vol. 126, # 44, p. 12101 - 12105,5
[10] Journal of the American Chemical Society, 2006, vol. 128, # 43, p. 14185 - 14191
[11] Patent: JP5782331, 2015, B2, . Location in patent: Paragraph 0031
[12] Synlett, 2003, # 3, p. 369 - 371
[13] Chemical Communications, 2002, # 15, p. 1618 - 1619
[14] Synthesis, 2008, # 6, p. 917 - 920
[15] Journal of the American Chemical Society, [16] Journal of the American Chemical Society, 2009, vol. 131, p. 2882 - 2892
[17] European Journal of Inorganic Chemistry, 2011, # 8, p. 1302 - 1314
[18] Inorganica Chimica Acta, 2011, vol. 374, # 1, p. 546 - 557
[19] European Journal of Inorganic Chemistry, 2012, # 30, p. 4833 - 4845
[20] European Journal of Inorganic Chemistry, 2013, # 1, p. 163 - 171
[21] Tetrahedron, 2013, vol. 69, # 42, p. 8943 - 8951
[22] Organic Letters, 2014, vol. 16, # 11, p. 2790 - 2793
[23] Dalton Transactions, 2016, vol. 45, # 42, p. 16966 - 16983
[24] Angewandte Chemie - International Edition, 2017, vol. 56, # 12, p. 3360 - 3363[25] Angew. Chem., 2017, vol. 129, p. 3408 - 3412,5
[26] Organometallics, 2018, vol. 37, # 7, p. 1172 - 1180
[27] Journal of Physical Organic Chemistry, 2018, vol. 31, # 8,
  • 4
  • [ 80-73-9 ]
  • [ 75-44-5 ]
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Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 23, p. 8790 - 8797
  • 5
  • [ 1911-01-9 ]
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  • [ 82464-49-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 6
  • [ 65523-28-6 ]
  • [ 37091-73-9 ]
  • [ 82464-49-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 7
  • [ 80-73-9 ]
  • [ 79-37-8 ]
  • [ 37091-73-9 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 24, p. 6645 - 6656
  • 8
  • [ 90753-14-3 ]
  • [ 1911-01-9 ]
  • [ 90753-01-8 ]
  • [ 37091-73-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 9
  • [ 1911-01-9 ]
  • [ 90752-99-1 ]
  • [ 37091-73-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 10
  • [ 65523-26-4 ]
  • [ 1911-01-9 ]
  • [ 90753-00-7 ]
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Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 11
  • [ 90753-15-4 ]
  • [ 1911-01-9 ]
  • [ 90753-02-9 ]
  • [ 37091-73-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 12
  • [ 62120-68-7 ]
  • [ 1911-01-9 ]
  • [ 82464-48-0 ]
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Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 13
  • [ 90753-11-0 ]
  • [ 1911-01-9 ]
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Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 264, # 1-2, p. 179 - 192
  • 14
  • [ 37091-73-9 ]
  • [ 101385-69-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 44, p. 11907 - 11911[2] Angew. Chem., 2014, vol. 126, # 44, p. 12101 - 12105,5
[3] Synthesis, 2011, # 7, p. 1037 - 1044
[4] Organic and Biomolecular Chemistry, 2014, vol. 12, # 25, p. 4397 - 4406
[5] European Journal of Organic Chemistry, 2017, vol. 2017, # 2, p. 241 - 245
[6] Organic Syntheses, 2016, vol. 92, p. 171 - 181
  • 15
  • [ 37091-73-9 ]
  • [ 87954-60-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 11, p. 2790 - 2793
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