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[ CAS No. 57297-29-7 ] {[proInfo.proName]}

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Chemical Structure| 57297-29-7
Chemical Structure| 57297-29-7
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Product Details of [ 57297-29-7 ]

CAS No. :57297-29-7 MDL No. :MFCD00053010
Formula : C4H9ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JRYOZJIRAVZGMV-UHFFFAOYSA-N
M.W : 120.58 Pubchem ID :2781916
Synonyms :

Calculated chemistry of [ 57297-29-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.49
TPSA : 49.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.83
Solubility : 17.8 mg/ml ; 0.148 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 9.43 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 95.1 mg/ml ; 0.789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 57297-29-7 ]

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

Application In Synthesis of [ 57297-29-7 ]

* 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 [ 57297-29-7 ]

[ 57297-29-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 57297-29-7 ]
  • [ 123-06-8 ]
  • [ 23662-47-7 ]
  • 2
  • [ 57297-29-7 ]
  • [ 4222-24-6 ]
  • 3
  • [ 57297-29-7 ]
  • [ 56147-49-0 ]
  • 4
  • [ 57297-29-7 ]
  • [ 261787-69-3 ]
  • 4'-[(2-Cyclopropyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)carbonyl]-2-phenylbenzanilide [ No CAS ]
  • 5
  • [ 57297-29-7 ]
  • (E)-2-benzyloxy-3-hydroxybut-2-enedioic acid 4-tert-butyl ester 1-methyl ester [ No CAS ]
  • 5-benzyloxy-6-hydroxy-2-cyclopropyl-pyrimidine-4-carboxylic acid tert-butyl ester [ No CAS ]
  • 6
  • [ 4360-68-3 ]
  • [ 5815-08-7 ]
  • [ 57297-29-7 ]
  • 2-cyclopropyl-4-phenyl-pyrimidine [ No CAS ]
  • 7
  • [ 2648-51-3 ]
  • [ 98-17-9 ]
  • [ 57297-29-7 ]
  • 2-cyclopropyl-4-(3-trifluoromethylphenoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate; In 1,2-dimethoxyethane; for 3h;Heating / reflux; Example 14 Preparation of 2-cyclopropyl-4-(3-trifluoromethylphenoxy)pyrimidine 3,3-Dichloroacrolein (10 mmoles) diluted with dimethoxyethane (35 ml), is slowly added to a mixture consisting of a cyclopropylcarbamidine hydrochloride (10 mmoles), 3-trifluoromethylphenol (11 mmoles), potassium carbonate (40 mmoles) and dimethoxyethane (40 ml), which is stirred under reflux. When the addition of 3,3-dichloroacrolein is completed additional cyclopropylcarbamidine hydrochloride (1 mmoles) is added. The reaction mixture is stirred for 3 hours under reflux and subsequently cooled down to ambient temperature over night and filtered through silica. The organic phase is concentrated in vacuo. The residue was purified by chromatography on Al2O3 (petrol ethers / ethyl acetate: 20 / 1) to yield 2.1 g (75 percent) of the pure product having as a colorless liquid; 1H NMR (CDCl3); delta = 2.10 ppm (m, N=C(=N)-CH).
2.1 g (75%) With potassium carbonate; In 1,2-dimethoxyethane; EXAMPLE 14 Preparation of 2-cyclopropyl-4-(3-trifluoromethylphenoxy)pyrimidine 3,3-Dichloroacrolein (10 mmoles) diluted with dimethoxyethane (35 ml), is slowly added to a mixture consisting of a cyclopropylcarbamidine hydrochloride (10 mmoles), 3-trifluoromethylphenol (11 mmoles), potassium carbonate (40 mmoles) and dimethoxyethane (40 ml), which is stirred under reflux. When the addition of 3,3-dichloroacrolein is completed additional cyclopropylcarbamidine hydrochloride (1 mmoles) is added. The reaction mixture is stirred for 3 hours under reflux and subsequently cooled down to ambient temperature over night and filtered through silica. The organic phase is concentrated in vacuo. The residue was purified by chromatography on Al2O3 (petrol ethers/ethyl acetate: 20/1) to yield 2.1 g (75percent) of the pure product having as a colorless liquid; 1H NMR (CDCl3); delta=2.10 ppm (m, N=C(=N)-CH).
  • 8
  • [ 6249-74-7 ]
  • [ 57297-29-7 ]
  • 5-benzyloxy-6-hydroxy-2-cyclopropyl-pyrimidine-4-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% EXAMPLE 2 Preparation of 5-benzyloxy-6-oxo-2-cyclopropyl-1,6-dihydropyrimidine-4-carboxylic Acid tert-butyl Ester NaOMe (6.8 mL, 25 wt percent solution in MeOH, 30 mmol) was added to a solution of cyclopropane-1-caboximidamide HCl (1.21 g, 10.0 mmol) and fumarate reagent 1a (4.60 g, 15.0 mmol) in MeOH (16.6 mL) at 0° C. The mixture was warmed to room temperature, then stirred for 30 hours. After dilution with MeOH (5 mL) and cooling to 0° C., 1N HCl (40 mL) was added and the product was precipitated from the mixture. The solid was washed with 10 mL of cold 9:1H2OMeOH and dried giving 3.14 g of the title product (92percent isolated yield) of >98percent pure (HPLC area percent purity at 210 nm) as a white crystalline solid with a melting point of 164.0-164.5° C. 1H-NMR (400 MHz, CDCl3) d 12.98 (1H, br s), 7.46-7.49 (2H, m), 7.30-7.38 (m, 3h), 5.24 (2H, s), 1.89-1.95 (1H, m), 1.52 (9H, s), 1.24-1.29 (2H, M), 1.05-1.10 (2H, m); 13C NMR (100 MHz, DMSO-d6) 164.3, 159.7, 159.5, 145.7, 139.4, 137.3, 128.6, 128.3 (2 peaks), 82.6, 73.4, 27.9, 13.5, 10.0 ppm.
  • 9
  • [ 404569-73-9 ]
  • [ 57297-29-7 ]
  • 2-cyclopropyl-4-(3,5-dichlorophenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With sodium acetate; EXAMPLE 62 Synthesis of 2-cyclopropyl-4-(3,5-dichlorophenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 100 mg (0.266 mmol) of 2-acetyl-3-(3,5-dichlorophenyl)-N-(3-phenylpropyl) acrylamide, 48.1 mg (0.399 mmol) of cyclopropyl-carbamidine-hydrochloride and 32.7 mg (0.399 mmol) of sodium acetate, in the same manner as that of Example 61. Yield: 90.4 mg (0.205 mmol) (77percent) MS (ESI, m/z) 440 (M+H)+ 438 (M-H)- 1H-NMR (CDCl3): 1.06-1.14 (2H, m), 1.17-1.22 (2H, m), 1.73 (2H, quint), 2.22-2.30 (1H, m), 2.48 (2H, t), 2.53 (3H, s), 3.31 (2H, q), 5.48 (1H, br t), 7.06-7.08 (2H, m), 7.15-7.20 (1H, m), 7.24-7.29 (2H, m), 7.39-7.40 (1H, m), 7.66-7.68 (2H, m).
With sodium acetate; Example 62 Synthesis of 2-cyclopropyl-4-(3,5-dichlorophenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 100 mg (0.266 mmol) of 2-acetyl-3-(3,5-dichlorophenyl)-N-(3-phenylpropyl) acrylamide, 48.1 mg (0.399 mmol) of cyclopropyl-carbamidine-hydrochloride and 32.7 mg (0.399 mmol) of sodium acetate, in the same manner as that of Example 61. Yield: 90.4 mg (0.205 mmol) (77percent) MS (ESI, m/z) 440 (M+H)+ 438 (M-H)- 1H-NMR (CDCl3): 1.06-1.14 (2H, m), 1.17-1.22 (2H, m), 1.73 (2H, quint), 2.22-2.30 (1H, m), 2.48 (2H, t), 2.53 (3H, s), 3.31 (2H, q), 5.48 (1H, br t), 7.06-7.08 (2H, m), 7.15-7.20 (1H, m), 7.24-7.29 (2H, m), 7.39-7.40 (1H, m), 7.66-7.68 (2H, m).
  • 10
  • [ 404570-24-7 ]
  • [ 57297-29-7 ]
  • 4-(3-chloro-4-methoxyphenyl)-2-cyclopropyl-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With sodium acetate; EXAMPLE 90 Synthesis of 4-(3-chloro-4-methoxyphenyl)-2-cyclopropyl-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 150 mg (0.419 mmol) of 2-acetyl-3-(3-chloro-4-methoxyphenyl)-N-(3-phenylpropyl) acrylamide, 76.0 mg (0.629 mmol) of cyclopropyl-carbamidine hydrochloride and 68.9 mg (0.840 mmol) of sodium acetate, in the same manner as that of Example 1. Yield: 54.7 mg (0.125 mmol) (31percent) MS (ESI, m/z) 436 (M+H)+ 1H-NMR (CDCl3): 1.04-1.11 (2H, m), 1.17-1.22 (2H, m), 1.72 (2H, quint), 2.23-2.32 (1H, m), 2.45 (2H, t), 2.54 (3H, s), 3.32 (2H, q), 3.85 (3H, s), 5.47 (1H, br s), 6.90 (1H, d), 7.04-7.07 (1H, m), 7.15-7.20 (1H, m), 7.23-7.26 (3H, m), 7.70 (1H, dd), 7.88 (1H, d).
With sodium acetate; Example 90 Synthesis of 4-(3-chloro-4-methoxyphenyl)-2-cyclopropyl-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 150 mg (0.419 mmol) of 2-acetyl-3-(3-chloro-4-methoxyphenyl)-N-(3-phenylpropyl) acrylamide, 76.0 mg (0.629 mmol) of cyclopropyl-carbamidine hydrochloride and 68.9 mg (0.840 mmol) of sodium acetate, in the same manner as that of Example 1. Yield: 54.7 mg (0.125 mmol) (31percent) MS (ESI, m/z) 436 (M+H)+ 1H-NMR (CDCl3): 1.04-1.11 (2H, m), 1.17-1.22 (2H, m), 1.72 (2H, quint), 2.23-2.32 (1H, m), 2.45 (2H, t), 2.54 (3H, s), 3.32 (2H, q), 3.85 (3H, s), 5.47 (1H, br s), 6.90 (1H, d), 7.04-7.07 (1H, m), 7.15-7.20 (1H, m), 7.23-7.26 (3H, m), 7.70 (1H, dd), 7.88 (1H, d).
  • 11
  • [ 404570-25-8 ]
  • [ 57297-29-7 ]
  • 2-cyclopropyl-4-(2,4-dimethylphenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With sodium acetate; EXAMPLE 92 Synthesis of 2-cyclopropyl-4-(2,4-dimethylphenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 150 mg (0.467 mmol) of 2-acetyl-3-(2,4-dimethylphenyl)-N-(3-phenylpropyl) acrylamide, 84.4 mg (0.700 mmol) of cyclopropyl-carbamidine hydrochloride and 77.1 mg (0.940 mmol) of sodium acetate, in the same manner as that of Example 1. Yield: 92.9 mg (0.233 mmol) (49percent) MS (ESI, m/z) 400 (M+H)+ 1H-NMR (CDCl3): 1.01-1.07 (2H, m), 1.13-1.18 (2H, m), 1.37-1.47 (2H, m), 2.22-2.30 (9H, m), 2.55 (3H, s), 3.15 (2H, q), 5.22 (1H, br t), 6.97-7.05 (3H, m), 7.13-7.28 (5H, m).
With sodium acetate; Example 92 Synthesis of 2-cyclopropyl-4-(2,4-dimethylphenyl)-6-methyl-N-(3-phenylpropyl)-5-pyrimidinecarboxamide: The title compound was obtained by using 150 mg (0.467 mmol) of 2-acetyl-3-(2,4-dimethylphenyl)-N-(3-phenylpropyl) acrylamide, 84.4 mg (0.700 mmol) of cyclopropyl-carbamidine hydrochloride and 77.1 mg (0.940 mmol) of sodium acetate, in the same manner as that of Example 1. Yield: 92.9 mg (0.233 mmol) (49percent) MS (ESI, m/z) 400 (M+H)+ 1H-NMR (CDCl3): 1.01-1.07 (2H, m), 1.13-1.18 (2H, m), 1.37-1.47 (2H, m), 2.22-2.30 (9H, m), 2.55 (3H, s), 3.15 (2H, q), 5.22 (1H, br t), 6.97-7.05 (3H, m), 7.13-7.28 (5H, m).
  • 12
  • [ 57297-29-7 ]
  • [ 10495-09-7 ]
  • [ 858956-23-7 ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; In methanol; EXAMPLE 1 Preparation of ethyl 6-amino-5-bromo-2-cyclopropyl-4-pyrimidinecarboxylate (Compound 1) and methyl 6-amino-5-bromo-2-cyclopropyl-4-pyrimidinecarboxylate (Compound 2) Step A: Preparation of 2-cyclopropyl-6- (diethoxymethyl)-4 (lI)-pyrimidinone To a mixture of ethyl 4,4-diethoxy-3-oxobutanoate (prepared according to the method of E. Graf, R. Troschutz, Synthesis, 1999,7, 1216; 10.0 g, 46 mmol) and cyclopropane- carboximidamide monohydrochloride (Lancaster Synthesis, 5.0 g, 41 mmol) in methanol (100 mL) was added a methanol solution of sodium methoxide (5. 4 M, 8.4 mL, 46 mmol). The reaction mixture was stirred overnight. The solvent was removed with a rotary evaporator. Dichloromethane was added and the mixture was filtered. The solvent from the filtrate was removed with a rotary evaporator. The residue was purified by medium pressure liquid chromatography (MPLC) (35-100percent ethyl acetate in hexanes as eluant) to afford the title compound as a white solid (4.67 g). 1H NMR (CDC13) 8 6.55 (s, 1H), 5.10 (s, 1H), 3.61 (m, 4H), 1.91 (m, 1H), 1.23 (m, 8H), 1.09 (m, 2H). Additionally 3.24 g of an undehydrated product was obtained. This material could be converted to the title compound by refluxing it in methanol with a catalytic amount of pyridinium p-toluenesulfonate.
  • 13
  • [ 57297-29-7 ]
  • 2-cyclopropyl-1,6-dihydro-6-oxo-4-pyrimidinecarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% A 500-mL jacketed reactor equipped with a pH meter, temperature probe and metering addition funnel was charged with denatured ethanol (contained 5 percent 2-propanol, 3O mL) and water (150 mL). The reaction mixture was stirred while diethyl oxalacetate, sodium salt (70 g, 0.33 mol) was added over 10 minutes. A solution of 25 percent aqueous NaOH (14 g, 56 mL, 0.35 mol) was metered into the stirring vortex over 1 h while maintaining the temperature in a range of 25 to 30 °C. The reaction mixture was stirred for an additional 30 minutes at 30 °C, and <strong>[57297-29-7]cyclopropanecarboximidamide monohydrochloride</strong> (32 wt percent solution in water, 32 g, 0.267 mol) was added. A solution of 25 percent aqueous NaOH (31 g, 0.19 mol) was added at a temperature ranging from 30 to 35 0C over about 1 h so as to maintain the pH in the range of 10.5-11.5. Then the resulting orange mixture was gradually heated to 60 0C over a period of 1 h and held at the same temperature for additional 30 minutes. The reaction mixture was cooled to 45-50 0C, and hydrochloric acid (37 wt. percent in water, 50 mL, 0.60 mol) was added over 1 h at about 45 0C (CAUTION: foaming) until the pH reached to about 1.5. The reaction mixture was cooled to 5 °C and filtered. The resulting wet cake was washed with water (3 x 20 mL), suction-dried, and dried in a vacuum-oven at 70 0C for 16 h to afford 42 g (85 percent yield) of the title compound as a beige solid (97 percent purity by HPLC assay) decomposing at 235-236 0C.1H NMR (DMSO-J6) 6 6.58 (s, IH), 1.95 (m, IH), 1.0 (m, 4H). 13C NMR (DMSO-J6) delta 169.2, 169.0, 157.3, 116.8, 17.7, 14.1.
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