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[ CAS No. 1074-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1074-40-4
Chemical Structure| 1074-40-4
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Quality Control of [ 1074-40-4 ]

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Product Details of [ 1074-40-4 ]

CAS No. :1074-40-4 MDL No. :MFCD03428360
Formula : C5H4Cl2N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDELVDLDINRUQF-UHFFFAOYSA-N
M.W : 179.00 Pubchem ID :12052160
Synonyms :

Calculated chemistry of [ 1074-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.54
TPSA : 35.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.248 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.279 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.175 mg/ml ; 0.000975 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1074-40-4 ]

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

Application In Synthesis of [ 1074-40-4 ]

* 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 [ 1074-40-4 ]

[ 1074-40-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 123-00-2 ]
  • [ 1074-40-4 ]
  • [ 104665-82-9 ]
  • 2
  • [ 124-41-4 ]
  • [ 1074-40-4 ]
  • [ 6320-15-6 ]
  • 3
  • [ 75053-80-4 ]
  • [ 1074-40-4 ]
  • 4-chloro-2-methoxy-6-[4-(3-trifluoromethyl-phenoxy)-phenoxy]-pyrimidine [ No CAS ]
  • 4
  • [ 1074-40-4 ]
  • [ 5188-07-8 ]
  • 4-chloro-2-methoxy-6-methylsulfanyl-pyrimidine [ No CAS ]
  • 7
  • [ 52516-13-9 ]
  • [ 1074-40-4 ]
  • [ 1016644-41-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; Step 1: A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> (0.7 g), 2,4-dichlorophenethylamine (0.82 g) and sodium bicarbonate (0.88 g) in ethanol (25 mL) is heated at 80° C. for three hours and poured into water (400 mL). The resulting solid is filtered and air dried to afford (6-chloro-2-methoxy-pyrimidin-4-yl)-[2-(2,4-dichloro-phenyl)-ethyl]-amine.
With sodium carbonate; In ethanol; at 80.0℃; for 3.0h; Eurphile I;I- 16-[2-(2.4-DkhIoiO-rhohgHVJ >-ethvS3iJiino|-2-me.hyi-pymidir;-4-yl j-rhoyrrhpsiine-3-alphaifboxyJsc ^cidSic|> . : lambda .sohpiion of 4,6-dich]uro-2-rskappalhoxypyrirHfdine (0,7 g_J, 2-f2,4-dichloro-phelambdayi'}-e.hykitaunipie (0,74 g) and Na>COj (0.88 gs hi EfOH (25 mU is heated at 80"C for 3 hours and poured nio wafer (400 nttj. The resulting solid is filtered and air dried to afford (6<MQro-2-02e.hpsixchi^ggammaj.g^
  • 8
  • [ 1074-40-4 ]
  • 2-methoxy-4-methylsulfanyl-6-[4-(3-trifluoromethyl-phenoxy)-phenoxy]-pyrimidine [ No CAS ]
  • 9
  • [ 2975-41-9 ]
  • [ 1074-40-4 ]
  • [ 885068-85-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol;Heating / reflux; 83(a)Step 1. A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> (1 g, 5.59 mmol), 2-aminoindan (0.72 mL, 5.59 mmol) and sodium bicarbonate (0.7 g, 8.38 mmol) in EtOH (25 mL) is refluxed overnight. The reaction is cooled to room temperature, quenched with water (100 mL) and stirred for one hour. The formed precipitate is suction filtered and air dried to afford (6-chloro-2-methoxy-pyrimidin-4-ylV indan-1-yl-amine (1.5 g). LCMS: R? = 3.35 minutes, LCMS: 276, 278 (M+H).
With sodium hydrogencarbonate; In ethanol;Heating / reflux; solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> (1 g, 5.59 mmol), 2-aminoindan (0.72 mL, 5.59 mmol) and sodium bicarbonate (0.7 g, 8.38 mmol) in EtOH (25 mL) is refluxed overnight. The reaction is cooled to room temperature, quenched with water (100 mL) and stirred for one hour. The formed precipitate is suction filtered and air dried to afford (6-chloro-2-methoxy-pyrimidin-4-yl)- indan-1-yl-amine (1.5 g). LCMS: Rtau = 3.35 minutes, LCMS: 276, 278 (M+H).
  • 10
  • [ 55601-21-3 ]
  • [ 1074-40-4 ]
  • [ 885068-32-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol; at 85.0℃; for 5.0h;Heating / reflux; Step 4. A mixture of <strong>[1074-40-4]4,6-dichloro-2-methoxy-pyrimidine</strong> (0.66 g, 3.69 mmol), 2,2-difluoro-2-phenyl- ethylamine (0.58 g, 3.69 mmol), and NaHCO3 (0.93 g, 11.1 mmol) in 95percent EtOH (10 mL) is heated to reflux. After stirred at 85°C for 5 h. The mixture is diluted with water, filtered, washed (water), and dried to afford (6-chloro-2-methoxy-pyrimidin-4-ylV(2.2-difluoro-2-phenyl-ethyl)-amine as a solid (0.58 g). LCMS: RT = 3.17 minutes, MS: 300 (M+H). 1H NMR (300 MHz, CDCl3) ? 7.57-7.45 (5H, m), 6.1 (IH, s), 5.2 (IH, s), 4.2-4 (2H, m), 3.92 (3H, s).
With sodium hydrogencarbonate; In ethanol; at 85.0℃; for 5.0h;Heating / reflux; A mixture of <strong>[1074-40-4]4,6-dichloro-2-methoxy-pyrimidine</strong> (0,66 g, 3.69 mmol), 2,2-difluoro-2-phenyl- ethylamine (0.58 g, 3.69 mmol), and NaHCO3 (0.93 g, 11.1 mmol) in 95percent EtOH (10 mL) is heated to reflux. After stirred at 850C for 5 h. The mixture is diluted with water, filtered, washed (water), and dried to afford (6-cMoro-2-methoxy-pyrimidm-4-yl)-(2,2-difluoro-2-phenyl-ethyl)-amine as a solid (0.58 g). LCMS: RT = 3.17 minutes, MS: 300 (M+H). 1H NMR (300 MHz, CDCl3) delta 7.57-7.45 (5H, m), 6.1 (IH, s), 5.2 (IH, s), 4.2-4 (2H, m), 3.92 (3H, s).
  • 11
  • [ 220362-31-2 ]
  • [ 1074-40-4 ]
  • [ 885068-39-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; Step 3. A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> (0.7 g), 2-(3,4-difluoro-phenyl)-ethylamine (0.66 g) and sodiumbicarbonate (0.88 g) in EtOH (25 mL) is heated at 8O0C for three hours, poured into water (400 mL) and the solid is filtered and air dried to afford (6-chloro-2-methoxy-pyrimidin-4- ylVr2-(3.4-difluoro-phenylVethvll-amine (1.1 g). MS: 312 (M+H); 1H NMR (300 MHz, CDCl3) ? 6.9- 7 (3H, m); 6.05 (lH,s); 3.95 (3H, s); 3.6-3.7 (2H, m); 2.95 (2H, t).
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> (0.7 g), 2-(3,4-difluoro-phenyl)-ethylamine (0.66 g) and sodiumbicarbonate (0.88 g) in EtOH (25 mL) is heated at 8O0C for three hours, poured into water (400 mL) and the solid is filtered and air dried to afford (6-chloro-2-methoxy-pyrimidin-4- viyr2-f3.4-difluoro-phenvD-ethyl1 -amine (1.1 g). MS: 312 (M+H); 1H NMR (300 MHz, CDCl3) delta 6.9- 7 (3H, m); 6.05 (lH,s); 3.95 (3H, s); 3.6-3.7 (2H, m); 2.95 (2H, t).
  • 12
  • [ 458-40-2 ]
  • [ 1074-40-4 ]
  • [ 885066-01-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; Step 3. A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> [0.7 g, Intermediate (4)], 2-(3-fluoro-4- methoxy-phenyl)-ethylamine [0.66 g, Intermediate (3)] and sodium bicarbonate (0.88 g) in EtOH (25 mL) is heated at 800C for three hours and poured into water (400 mL). The resulting solid is filtered and air dried affording (6-chloro-2-methoxy-pyrimidin-4-ylVr2-(3-fluoro-4-methoxyphenyl)- ethyllamine [1.1 g, Intermediate (5)]. MS: 312 (M+H); 1H NMR (CDCl3): ? 6.9-7 (3H, m); 6.05 (IH, s); 3.95 (3H, s); 3.85 (3H, s); 3.6-3.7 (2H, m); 2.95 (2H, t).
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> [0.7 g, Intermediate (4)], 2-(3-fluoro-4- methoxy-phenyl)-ethylamine [0.66 g, Intermediate (3)] and sodium bicarbonate (0.88 g) in EtOH (25 mL) is heated at 8O0C for three hours and poured into water (400 mL). The resulting solid is filtered and air dried affording (6-cMoro-2-methoxy-pyrimidin-4-yl)-f2-(3-fluoro-4-methoxyphenyl)- ethyliamine [1.1 g, Intermediate (5)]. MS: 312 (M+H); 1H NMR (CDCl3): delta 6.9-7 (3H, m); 6.05 (IH, s); 3.95 (3H1 s); 3.85 (3H, s); 3.6-3.7 (2H, m); 2.95 (2H, t).
  • 13
  • [ 156-41-2 ]
  • [ 1074-40-4 ]
  • [ 885067-45-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; 35(n)Step 1. A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> [0.7 g, Intermediate (4)], 2-(4-chlorophenyl)- ethylamine (0.66 g) and sodium bicarbonate (0.88g) in EtOH (25 ml) is heated at 80°C for three hours, poured into water (400 mL) and the solid is filtered and air dried affording (6-chloro-2-methoxy- pyrimidin-4-yl)-[2-(4-chlorophenyl)-ethyl]amine [1.1 g, Intermediate (14)]. MS: 299 (M+H). 1H NMR (CDs)2SO]: ? 8 (d, 2H, J=3 Hz); 7.4 (2H, d, J=3 Hz); 6.05 (IH, s); 4 (3H3 s): 3.6-3.7 (2H, m); 2.95 (2H, t).
With sodium hydrogencarbonate; In ethanol; at 80.0℃; for 3.0h; A solution of <strong>[1074-40-4]4,6-dichloro-2-methoxypyrimidine</strong> [0.7 g, Intermediate (4)], 2-(4-chlorophenyl)- ethylamine (0.66 g) and sodium bicarbonate (O.88g) in EtOH (25 ml) is heated at 8O0C for three hours, poured into water (400 mL) and the solid is filtered and air dried affording (6-chloro-2-methoxy- pyrimidin-4-yl)-[2-(4-chlorophenyl)-ethyl]amine [1.1 g, Intermediate (14)]. MS: 299 (M+H). 1H NMR (CD3)2SO]: delta 8 (d, 2H, J=3 Hz); 7.4 (2H1 d, J=3 Hz); 6.05 (IH, s); 4 (3H, s): 3.6-3.7 (2H1 m); 2.95 (2H, t).
  • 14
  • [ 156-41-2 ]
  • [ 1074-40-4 ]
  • 3-{6-[2-(4-chloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid hydrochloride [ No CAS ]
  • 15
  • [ 885067-88-9 ]
  • [ 1074-40-4 ]
  • [ 885067-89-0 ]
YieldReaction ConditionsOperation in experiment
79% With sodium hydrogencarbonate; In ethanol; for 4.0h;Heating / reflux; Step 3. To a solution of <strong>[1074-40-4]4,6-dichloro-2-methoxy-pyrimidine</strong> (0.606 g, 3.38 mmol, Intermediate (4)] and 2-(2,2-difluoro-benzo[l,3]dioxol-5-yl)-ethylamine hydrochloride (0.884 g, 3.72 mmol, Intermediate (62)]) in EtOH (11 mL) is added sodium bicarbonate (0.85 g, 10.14 mmol) and heated to reflux for 4 hours. The reaction mixture is filtered and filtrate is concentrated, residue solid is washed with small amount of EtOH to yield (6-chloro-2-methoxy-pyrimidin-4-yl)-[2-(2.2-difluoro- benzori.31dioxol-5vn-ethyl]-amine [0.918 g, 79percent, Intermediate (63)] as a solid. LC/MS: MS: 344 (M+H).
79% With sodium hydrogencarbonate; In ethanol; for 4.0h;Heating / reflux; To a solution of <strong>[1074-40-4]4,6-dichloro-2-methoxy-pyrimidine</strong> (0.606 g, 3.38 mmol, Intermediate (4)] and 2-(2,2-difluoro-benzo[l,3]dioxol-5-yl)-ethylamine hydrochloride (0.884 g, 3.72 mmol, Intermediate (62)]) in EtOH (11 mL) is added sodium bicarbonate (0.85 g, 10.14 mmol) and heated to reflux for 4 hours. The reaction mixture is filtered and filtrate is concentrated, residue solid is washed with small amount of EtOH to yield (6-chloro-2-methoxy-pyrimidin-4-yl')-[2-(2,2-difluoro- benzo[l ,31dioxol-5ylVethyll-amine [0.918 g, 79percent, Intermediate (63)] as a solid. LC/MS: MS: 344 (M+H).
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