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[ CAS No. 80-70-6 ] {[proInfo.proName]}

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Chemical Structure| 80-70-6
Chemical Structure| 80-70-6
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Product Details of [ 80-70-6 ]

CAS No. :80-70-6 MDL No. :MFCD00008323
Formula : C5H13N3 Boiling Point : No data available
Linear Structure Formula :(CH3)2NC(NH)N(CH3)2 InChI Key :KYVBNYUBXIEUFW-UHFFFAOYSA-N
M.W : 115.18 Pubchem ID :66460
Synonyms :

Calculated chemistry of [ 80-70-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.53
TPSA : 30.33 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 24.0 mg/ml ; 0.209 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 28.0 mg/ml ; 0.243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.14
Solubility : 83.6 mg/ml ; 0.726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 80-70-6 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H225-H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 80-70-6 ]

* 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 [ 80-70-6 ]

[ 80-70-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 342-25-6 ]
  • [ 80-70-6 ]
  • [ 446018-27-5 ]
  • 2
  • [ 3240-35-5 ]
  • rac.-N-[2-chloro-4-[[(3-methoxymethoxybenzyl) amino]carbonyl]benzoyl]-2-(dimethoxyphosphinyl)glycine methyl ester [ No CAS ]
  • [ 80-70-6 ]
  • (Z)-3-(4-aminosulfonylphenyl)-2-[[2-chloro-4-[[(3-methoxymethoxybenzyl)amino]carbonyl]benzoyl]amino]propenoic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 1,2-dimethoxyethane; Preparation of (Z)-3-(4-aminosulfonylphenyl)-2-[[2-chloro-4-[[(3-hydroxybenzyl)amino]carbonyl]benzoyl]amino]propenoic Acid 1,1,3,3-Tetramethylguanidine (0.046 g, 0.40 mmol) was added to a solution of rac.-N-[2-chloro-4-[[(3-methoxymethoxybenzyl)amino]carbonyl]benzoyl]-2-(dimethoxyphosphinyl)glycine methyl ester (Example 142; 0.047 g, 0.10 mmol) and 4-formylbenzenesulfonamide (lit.: Van Es, T.; Staskun, B. Organic Syntheses 1971, 51, 20-23; 0.019 g, 0.10 mmol) in DME (4 mL). The solution was stirred at room temperature for 20 h and then was poured into water (25 mL). The aqueous layer was extracted with ethyl acetate and the organic layers were dried (Na2SO4), filtered and evaporated to give crude (Z)-3-(4-aminosulfonylphenyl)-2-[[2-chloro-4-[[(3-methoxymethoxybenzyl)amino]carbonyl]benzoyl]amino]propenoic acid methyl ester.
  • 3
  • [ 81131-70-6 ]
  • [ 80-70-6 ]
  • [ 1159685-33-2 ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate; at 20 - 50℃; for 1h;Product distribution / selectivity; An aqueous solution (500 ml) comprising pravastatin sodium (31.25 g) was extracted with ethyl acetate (500 ml) at pH 4. The organic phase was dried on MgSO4, filtered and the filter was washed with ethyl acetate until 500 ml of filtrate was obtained (solution 1 ). a) A solution of TMG (0.71 ml, 5.6 mmol) in ethyl acetate (10 ml) was added dropwise to 40 ml of solution 1 (5.6 mmol pravastatin) at room temperature after which pravastatin TMG salt precipitated as an oil. b) Experiment a) was repeated however 40 ml of solution 1 was diluted with ethanol (2 ml); again pravastatin TMG salt precipitated as an oil. c) Experiment a) was repeated however 40 ml of solution 1 was diluted with ethanol (4 ml) and after addition the mixture was cooled until pravastatin TMG salt precipitated as an oil. d) Solution 1 (40 ml, 5.6 mmol pravastatin) was added in 1 h at 5O0C to a solution of TMG (0.71 ml, 5.6 mmol) in ethyl acetate (10 ml) and after addition the mixture was cooled to room temperature; pravastatin TMG salt precipitated as an oil. e) Experiment d) was repeated with ethanol admixed with the TMG ethyl acetate solution. The same results as under d) were obtained with concentrations of ethanol in the solution of TMG in ethyl acetate of 2.5%, 20% and 40%.
In ethanol; ethyl acetate; at 20℃;Product distribution / selectivity; An aqueous solution (500 ml) comprising pravastatin sodium (31.25 g) was extracted with ethyl acetate (500 ml) at pH 4. The organic phase was dried on MgSO4, filtered and the filter was washed with ethyl acetate until 500 ml of filtrate was obtained (solution 1 ). a) A solution of TMG (0.71 ml, 5.6 mmol) in ethyl acetate (10 ml) was added dropwise to 40 ml of solution 1 (5.6 mmol pravastatin) at room temperature after which pravastatin TMG salt precipitated as an oil. b) Experiment a) was repeated however 40 ml of solution 1 was diluted with ethanol (2 ml); again pravastatin TMG salt precipitated as an oil. c) Experiment a) was repeated however 40 ml of solution 1 was diluted with ethanol (4 ml) and after addition the mixture was cooled until pravastatin TMG salt precipitated as an oil. d) Solution 1 (40 ml, 5.6 mmol pravastatin) was added in 1 h at 5O0C to a solution of TMG (0.71 ml, 5.6 mmol) in ethyl acetate (10 ml) and after addition the mixture was cooled to room temperature; pravastatin TMG salt precipitated as an oil. e) Experiment d) was repeated with ethanol admixed with the TMG ethyl acetate solution. The same results as under d) were obtained with concentrations of ethanol in the solution of TMG in ethyl acetate of 2.5%, 20% and 40%.
  • 4
  • [ 926-39-6 ]
  • [ 98769-72-3 ]
  • [ 80-70-6 ]
  • [ 1250978-71-2 ]
  • C22H31N3O3*H(1+) [ No CAS ]
  • 5
  • [ 40299-87-4 ]
  • [ 14062-05-6 ]
  • [ 80-70-6 ]
  • [ 1360467-58-8 ]
  • 2-diazo-1-morpholinoethan-1-one [ No CAS ]
  • 6
  • [ 37091-73-9 ]
  • [ 80-70-6 ]
  • 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% In tetrahydrofuran; dichloromethane; at 5 - 60℃; for 1.5h; Into 3.38 g of <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (20 mmol; produced by Wako Pure Chemical Industries, Ltd.), 20 mL of dichloromethane and 20 mL of tetrahydrofuran (THF) were added and cooled down to 5° C., then 4.6 g of 1,1,3,3-tetramethylguanidine (40 mmol; produced by Wako Pure Chemical Industries, Ltd.) was added into that and stirred at 60° C. for 1.5 hour. After completion of the reaction, 30 mL of acetone was added to the reaction solution, and a salt precipitated was removed by filtration. The resulting organic layer was concentrated under reduced pressure to obtain 4.76 g of 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride (white powder, yield: 96percent). Measurement of 1H-NMR, and a structural formula of 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride are shown below. 1H-NMR (400 MHz, D2O) delta (ppm): 2.86 (6H, s), 3.04 (12H, s), 3.88 (4H, d)
96% In tetrahydrofuran; dichloromethane; at 5 - 60℃; for 1.5h; To 3.38 g of <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (20 mmol; manufactured by Wako Pure Chemical Industries, Ltd.), 20 mL of dichloromethane and 20 mL of tetrahydrofuran (THF) were added, and the resultant was cooled to 5° C., and then 4.6 g of 1,1,3,3-tetramethylguanidine (40 mmol; manufactured by Wako Pure Chemical Industries, Ltd.) was added thereto, and the resultant was stirred at 60° C. for 1.5 hours. After the completion of the reaction, 30 mL of acetone was added to the reaction solution, and a solid precipitated was removed by filtration. The resulting organic layer was concentrated under reduced pressure to afford 4.76 g of 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride (white powder, yield: 96percent). The result of 1H-NMR and the structural formula of 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride are as follows. 1H-NMR (400 MHz, D2O) delta (ppm): 2.86 (6H, s), 3.04 (12H, s), 3.88 (4H, d).
  • 7
  • [ 38980-96-0 ]
  • [ 103-72-0 ]
  • [ 80-70-6 ]
  • N<SUP>2</SUP>,N<SUP>2</SUP>-dimethyl-N<SUP>4</SUP>-phenyl-6-(4-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine [ No CAS ]
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