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[ CAS No. 79-07-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79-07-2
Chemical Structure| 79-07-2
Chemical Structure| 79-07-2
Structure of 79-07-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79-07-2 ]

CAS No. :79-07-2 MDL No. :MFCD00008027
Formula : C2H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VXIVSQZSERGHQP-UHFFFAOYSA-N
M.W : 93.51 Pubchem ID :6580
Synonyms :
2-Chloroacetamide
Chemical Name :2-Chloroacetamide

Calculated chemistry of [ 79-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 19.43
TPSA : 43.09 Ų

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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : -0.53
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : -0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.02
Solubility : 89.3 mg/ml ; 0.955 mol/l
Class : Very soluble
Log S (Ali) : 0.09
Solubility : 116.0 mg/ml ; 1.24 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.4
Solubility : 37.2 mg/ml ; 0.398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 79-07-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P273-P272-P270-P202-P201-P264-P280-P302+P352-P308+P313-P362+P364-P333+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H317-H361-H402 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 79-07-2 ]

* 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 [ 79-07-2 ]
  • Downstream synthetic route of [ 79-07-2 ]

[ 79-07-2 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 107-15-3 ]
  • [ 79-07-2 ]
  • [ 5625-67-2 ]
Reference: [1] Pharmazie, 1997, vol. 52, # 3, p. 198 - 202
  • 2
  • [ 5680-79-5 ]
  • [ 79-07-2 ]
  • [ 4774-22-5 ]
Reference: [1] Archiv der Pharmazie, 2011, vol. 344, # 5, p. 320 - 332
  • 3
  • [ 95-54-5 ]
  • [ 79-07-2 ]
  • [ 4857-04-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 37, p. 29447 - 29455
  • 4
  • [ 95-83-0 ]
  • [ 79-07-2 ]
  • [ 59489-31-5 ]
Reference: [1] Patent: US5529999, 1996, A,
  • 5
  • [ 120-83-2 ]
  • [ 79-07-2 ]
  • [ 27320-99-6 ]
Reference: [1] Journal of the Korean Chemical Society, 2012, vol. 56, # 4, p. 468 - 472,5
[2] Journal of the Korean Chemical Society, 2012, vol. 56, # 4, p. 468 - 472
  • 6
  • [ 79-07-2 ]
  • [ 541-73-1 ]
  • [ 4252-78-2 ]
YieldReaction ConditionsOperation in experiment
93% at 65℃; for 5 h; In a reaction vessel equipped with a stirrer, a thermometer, a reflux condenser, and a dropping funnel,0.4 mol of m-dichlorobenzene (2), 0.55 mol of stannous chloride,The stirring speed was controlled at 170 rpm,0.48 mol of chloroacetamide was added slowly,Dropping time control in 90min,The solution temperature was raised to 65 & lt; 0 &Reaction 5h will react into 900ml of 20percent potassium chloride solution,Lower the temperature of the solution7 [deg.] C,Precipitation of pale yellow solid,filter,Sodium carbonate solution,Mass fraction 85percent hexane solution,Molecular sieve bleaching,The solution temperature was reduced to 4 & lt; 0 &Precipitation of yellow flaky crystals, filtration,Mass fraction of 95percent methylamine solution washing,Anhydrous magnesium sulfate dehydration,Too2,4-dichlorophenyl chloromethyl ketone 83.33 g, yield 93percent.
Reference: [1] Patent: CN105439832, 2016, A, . Location in patent: Paragraph 0014; 0015
  • 7
  • [ 18113-03-6 ]
  • [ 79-07-2 ]
  • [ 6529-94-8 ]
Reference: [1] Journal of the Korean Chemical Society, 2012, vol. 56, # 4, p. 468 - 472,5
[2] Journal of the Korean Chemical Society, 2012, vol. 56, # 4, p. 468 - 472
  • 8
  • [ 79-07-2 ]
  • [ 144-48-9 ]
Reference: [1] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1931, vol. 157, p. 249,254[2] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1933, vol. 163, p. 38
[3] Zeitschrift fuer Chemie, 1871, p. 6
[4] Chemische Berichte, 1908, vol. 41, p. 2117[5] Chemische Berichte, 1909, vol. 42, p. 2056
[6] Journal of Medicinal Chemistry, 1982, vol. 25, # 6, p. 735 - 742
[7] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4985 - 4998
  • 9
  • [ 79-07-2 ]
  • [ 5188-07-8 ]
  • [ 22551-24-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1953, vol. 579, p. 28,42, 43
  • 10
  • [ 79-07-2 ]
  • [ 122-52-1 ]
  • [ 5464-68-6 ]
YieldReaction ConditionsOperation in experiment
33% for 3.5 h; Reflux 2-Chloroacetamide (5.01 g, 53.6 mmol) and triethyl phosphite (9.19 mL, 53.6 mmol) were heated at reflux in o-xylene (14 mL) for 3.5 h. The solvent was removed under reduced pressure to afford a dark brown tar-like residue. The residue was taken up in dichloromethane and filtered through a short column of silica. The filtrate was concentrated and the solid recrystallised from ethyl acetate/pentane to afford diethyl carbamoylmethylphosphonate (3.42 g, 33percent) as light brown crystals. ‘H NMR (200 MHz, DMSO-d6) ö 7.35 (br s, 1H); 7.02 (br s, 1H); 4.02 (dq, 4H, J=7.1 Hz, JpH=1.1 Hz); 2.80(d, 2H, JPH =21.4 Hz); 1.23 (t, 6H, J=7.0 Hz). ‘3C NMR (50 MHz, DMSO-d6) ö 166.0(d, 2Jcp5.1 Hz); 61.5 (d, 2J=6.0 Hz); 34.5 (d, ‘Jp131.6 Hz); 16.2 (d, 3J=6.0 Hz).3’P NMR (81 MHz, DMSO-d6) 23.8. ESIMS: m/z 218 [M+Na]. HRMS calcd forC6H,4N04P 195.0655, found 195.0653.
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9140 - 9151
[2] Patent: WO2015/39173, 2015, A1, . Location in patent: Page/Page column 12; 13
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 434
[4] Journal of Organic Chemistry, 1958, vol. 23, p. 1883,1885
[5] Pesticide Science, 1994, vol. 40, # 1, p. 57 - 62
  • 11
  • [ 50-00-0 ]
  • [ 79-07-2 ]
  • [ 2832-19-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1905, vol. 343, p. 277
[2] Patent: DE162395, , ,
[3] Justus Liebigs Annalen der Chemie, 1905, vol. 343, p. 290
  • 12
  • [ 90-15-3 ]
  • [ 79-07-2 ]
  • [ 86-86-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 20, p. 7851 - 7861
  • 13
  • [ 79-07-2 ]
  • [ 5325-64-4 ]
Reference: [1] Patent: US5073641, 1991, A,
  • 14
  • [ 294-90-6 ]
  • [ 79-07-2 ]
  • [ 157599-02-5 ]
Reference: [1] Journal of the American Chemical Society, 1995, vol. 117, # 25, p. 6698 - 6707
[2] Journal of the Chemical Society, Chemical Communications, 1994, # 8, p. 1007 - 1008
  • 15
  • [ 121-33-5 ]
  • [ 79-07-2 ]
  • [ 186685-89-2 ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate In N,N-dimethyl-formamide; acetonitrileReflux General procedure: A mixture of the corresponding halide (0.010 mol), hydroxybenzaldehyde (0.011 mol), and potassium carbonate (2.00 g, 0.0145 mol) in a mixture of acetonitrile-DMF (20 mL, 8 : 2, v/v) was refluxed for 5-7 h with stirring (TLC monitoring). After evaporation of the solvents, the residue was treated with water, a precipitate formed was filtered off, washed with 30percent aqueous methanol, and dried in air. Yields and physicochemical characteristics of aldehydes 9-12 are given in Table 4.
Reference: [1] Russian Chemical Bulletin, 2015, vol. 64, # 2, p. 395 - 404[2] Izv. Akad. Nauk, Ser. Khim., 2015, # 2, p. 395 - 404,10
[3] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
[4] European Journal of Medicinal Chemistry, 2014, vol. 81, p. 1 - 14
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