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[ CAS No. 70500-80-0 ] {[proInfo.proName]}

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Chemical Structure| 70500-80-0
Chemical Structure| 70500-80-0
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Product Details of [ 70500-80-0 ]

CAS No. :70500-80-0 MDL No. :MFCD07388488
Formula : C7H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KTRQSZBRYRHIKL-UHFFFAOYSA-N
M.W :169.18 Pubchem ID :14877880
Synonyms :

Calculated chemistry of [ 70500-80-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.98
TPSA : 70.14 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.21
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 8.95 mg/ml ; 0.0529 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 5.59 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 20.7 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 70500-80-0 ]

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 [ 70500-80-0 ]

* 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 [ 70500-80-0 ]

[ 70500-80-0 ] Synthesis Path-Downstream   1~27

YieldReaction ConditionsOperation in experiment
62.9% To the resulting residue are added an aqueous sodium bicarbonate solution and an aqueous sodium chloride solution, and the mixture is extracted 6 times with chloroform, dried with magnesium sulfate, and chromatographed on a column of silica gel. The ethyl acetate elude gives 6.54 g (62.9% yield) of the objective compound 11 as an yellow oil. NMR: deltaCDCl 3 1.35 (3H, t), 3.71 (3H, s), 3.76 (2H, bs), 4.35 (2H, q), 6.03 (1H, s)
  • 3
  • tert-butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)-acetate [ No CAS ]
  • [ 70500-80-0 ]
  • C34H44FN5O6 [ No CAS ]
  • 4
  • [ 111-24-0 ]
  • [ 70500-80-0 ]
  • C19H32N6O4(2+)*2Br(1-) [ No CAS ]
  • 5
  • [ 70500-80-0 ]
  • [ 626-15-3 ]
  • C22H30N6O4(2+)*2Br(1-) [ No CAS ]
  • 6
  • [ 70500-80-0 ]
  • [ 21988-87-4 ]
  • C33H48N9O6(3+)*3Br(1-) [ No CAS ]
  • 7
  • [ 70500-80-0 ]
  • C19H32N6O4(2+)*2CF3O3S(1-) [ No CAS ]
  • 8
  • [ 70500-80-0 ]
  • C22H30N6O4(2+)*2CF3O3S(1-) [ No CAS ]
  • 9
  • [ 70500-80-0 ]
  • C33H48N9O6(3+)*3CF3O3S(1-) [ No CAS ]
  • 10
  • [ 70500-80-0 ]
  • C19H32N6O4(2+)*2F6P(1-) [ No CAS ]
  • 11
  • [ 70500-80-0 ]
  • C22H30N6O4(2+)*2F6P(1-) [ No CAS ]
  • 12
  • [ 70500-80-0 ]
  • C33H48N9O6(3+)*3F6P(1-) [ No CAS ]
  • 13
  • [ 70500-80-0 ]
  • C19H32N6O4(2+)*2BF4(1-) [ No CAS ]
  • 14
  • [ 70500-80-0 ]
  • C22H30N6O4(2+)*2BF4(1-) [ No CAS ]
  • 15
  • [ 70500-80-0 ]
  • 6-chloro-N-cyclopropyl-8-((4-methoxybenzyl)(methyl)amino)imidazo[1,2-b]pyridazine-3-carboxamide [ No CAS ]
  • ethyl 5-((3-(cyclopropylcarbamoyl)-8-((4-methoxybenzyl)(methyl)amino)imidazo[1,2-b]pyridazin-6-yl)amino)-1-methyl-1H-pyrazole-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In N,N-dimethyl acetamide; at 125℃; for 2h;Inert atmosphere; Sealed tube; A mixture of 6-chloro-N-cyclopropyl-8-((4-methoxybenzyl)(methyl) amino)imidazo [1 ,2-bjpyridazine-3 -carboxamide (id) (125 mg, 0.324 mmol), ethyl 5-amino-i-methyl- 1H-pyrazole-3 -carboxylate [Free based (sodium bicarbonate solutionlEtOAc) from HC1 salt purchased from Acorn Pharma. Tech.j (88 mg, 0.5 18 mmol), Pd2(dba)3 (29.7 mg, 0.032 mmol), XANTPHOS (37.5 mg, 0.065 mmol) and Cs2CO3 (422 mg, 1.296 mmol) in DMA (2 mL) was degassed by bubbling N2 through the mixture for 5 minutes. The reaction vessel was sealed and heated to 125 C for 2 hr. After cooling to rt, the reaxtion mixture was partitioned between EtOAc (50 ml) and water (50 ml). The organic layer was washed with 10%LiC1 solution (2 x 50 ml) and brine (50 ml). After drying (Na2SO4) and filtration the organic layer was concentrated toafford a tan solid that was chromatographed on a 12 gm ISCO silica gel cartridge, eluting with a 0-1 OO%EtOAc/Hex gradient. The pure fractions were concentrated to afford ethyl 5 -((3-(cyclopropylcarbamoyl)-8-((4-methoxybenzyl)(methyl)amino)imidazo [1,2- bjpyridazin-6-yl)amino)- 1-methyl-i H-pyrazole-3 -carboxylate (39a) (126 mg, 0.243 mmol, 75 % yield) as atan solid. LC retention time 2.77 mm [Cj. MS (E+) m/z: 519(MHj.
  • 16
  • [ 56290-86-9 ]
  • [ 22038-72-8 ]
  • [ 70500-80-0 ]
YieldReaction ConditionsOperation in experiment
66% To a mixture of methylhydrazine (13.47 g, 116.92 mmol, 15.4 mL, 1.1 eq) in methanol (150 mL) was added sulfuric acid (10.42 g, 106.29 mmol, 5.6 mL, 1 eq) dropwise at 0 C. The mixture was stirred at 25 C for 0.5 h, then ethyl 3-cyano-2-oxo-propanoate (15 g, 106.29 mmol, 1 eq) was added at 25 C and the mixture was stirred at 25 C for 20.5 hours. The mixture was concentrated in vacuum. The residue was purified by silica gel column (3764) chromatography (petroleum ether: ethyl acetate=20:1~1:2). The product ethyl 5-amino-1-methyl- pyrazole-3-carboxylate (11.9 g, 70.34 mmol, 66% yield) was obtained as brown oil. LC/MS (ESI) m/z: 170.2 [M+1] +; 1H-NMR (400MHz, CDCl3) d 6.16 - 6.05 (m, 1H), 4.47 - 4.32 (m, 2H), 3.83 - 3.68 (m, 3H), 3.28 - 3.14 (m, 2H), 1.44 - 1.35 (m, 3H).
  • 17
  • [ 70500-80-0 ]
  • 5-(4-((benzyloxy)carbonyl)piperazin-1-yl)-1-methyl-1H-pyrazole-3-carboxylic acid [ No CAS ]
  • 18
  • [ 70500-80-0 ]
  • benzyl 4-(3-(hydroxymethyl)-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
  • 19
  • [ 70500-80-0 ]
  • benzyl 4-(1-methyl-3-(((methylsulfonyl)oxy)methyl)-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
  • 20
  • [ 70500-80-0 ]
  • benzyl 4-(3-(cyanomethyl)-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
  • 21
  • [ 70500-80-0 ]
  • benzyl 4-(3-(1-cyano-2-methylpropyl)-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
  • 22
  • [ 70500-80-0 ]
  • 3-methyl-2-(1-methyl-5-(piperazin-1-yl)-1H-pyrazol-3-yl)butanoic acid [ No CAS ]
  • 23
  • [ 70500-80-0 ]
  • 2-(5-(4-(tert-butoxycarbonyl)piperazin-1-yl)-1-methyl-1H-pyrazol-3-yl)-3-methylbutanoic acid [ No CAS ]
  • 24
  • [ 70500-80-0 ]
  • tert-butyl 4-(3-((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
  • 25
  • [ 70500-80-0 ]
  • (2S,4R)-4-hydroxy-1-((S)-3-methyl-2-(1-methyl-5-(piperazin-1-yl)-1H-pyrazol-3-yl)butanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide hydrochloride [ No CAS ]
  • 26
  • [ 70500-80-0 ]
  • (2S,4R)-1-((S)-2-(5-(4-((1-(4-(3-(2,6-difluoro-3-(((R)-3-fluoropyrrolidine)-1-sulfonamido)benzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-methyl-1H-pyrazol-3-yl)-3-methylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide trifluoroacetate [ No CAS ]
  • 27
  • [ 70500-80-0 ]
  • [ 127747-10-8 ]
  • benzyl 4-(3-(ethoxycarbonyl)-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With methanol; 2-picoline borane complex; acetic acid; at 25℃; for 12h; To a solution of benzyl N,N-bis(2-oxoethyl)carbamate (14.8 g, 62.92 mmol, 1.1 eq) and ethyl 5-amino-1-methyl-pyrazole-3-carboxylate (9.68 g, 57.20 mmol, 1 eq) in acetic acid (20 mL) and methanol (280 mL) was added borane;2-methylpyridine (12.24 g, 114.39 mmol, 2 eq). The mixture was stirred at 25 C for 1 h. And then the mixture was stirred at 25 C for 11 h. Saturated aqueous sodium bicarbonate (~180 mL) was added into the mixture to adjust the pH=8. The aqueous phase was extracted with ethyl acetate (300 mL x 3). The combined organic phase was washed with brine (500 mL x 2), dried with anhydrous sodium sulfate, filtered and concentrated in vacuum. The residue was purified by silica gel chromatography (petroleum ether/ ethyl acetate=30/1, 1/1). The oil was further purified by preparative reverse phase HPLC. The solution was concentrated in vacuum. The aqueous phase was extracted with ethyl acetate (200 mL x 3). The combined organic phase was washed with brine (200 mL x 2), dried with anhydrous sodium sulfate, filtered and concentrated in vacuum. The product benzyl 4-(5- ethoxycarbonyl-2-methyl-pyrazol-3-yl)piperazine-1-carboxylate (11.55 g, 31.01 mmol, 54% yield) was obtained as a colorless oil. LC/MS (ESI) m/z: 373.3 [M+1] +.
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