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[ CAS No. 84547-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84547-84-2
Chemical Structure| 84547-84-2
Structure of 84547-84-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84547-84-2 ]

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Product Details of [ 84547-84-2 ]

CAS No. :84547-84-2 MDL No. :MFCD00463982
Formula : C5H5BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YXIJCAVZGBGUKM-UHFFFAOYSA-N
M.W : 205.01 Pubchem ID :673686
Synonyms :

Calculated chemistry of [ 84547-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.15
TPSA : 55.12 ?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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.54 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 6.22 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 19.2 mg/ml ; 0.0935 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 84547-84-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 84547-84-2 ]

* 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.

  • Downstream synthetic route of [ 84547-84-2 ]

[ 84547-84-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 15803-02-8 ]
  • [ 591-51-5 ]
  • [ 84547-84-2 ]
  • 2
  • [ 5775-86-0 ]
  • [ 84547-84-2 ]
  • 3
  • [ 16034-46-1 ]
  • [ 84547-84-2 ]
  • 11
  • [ 84547-84-2 ]
  • [ 84547-89-7 ]
YieldReaction ConditionsOperation in experiment
15 g With sulfuric acid; nitric acid; at 20 - 50℃; for 32.0h;Cooling with ice; Compound 22 (20 g) was dissolved in 100 mL of concentrated sulfuric acid.33 mL of concentrated nitric acid was slowly added dropwise in an ice water bath.After reacting for 16 h at room temperature, TLC showed a large amount of substrate remaining.After heating to 50 ° C for 16 h, the substrate substantially disappeared.After cooling, the reaction solution was slowly added dropwise to 1 L of ice water.Extract with ethyl acetate and wash the organic phase several times with water until pH = 7.After concentration, column chromatography gave yellowSolid 23 (15 g).
YieldReaction ConditionsOperation in experiment
N-methyl-4-bromopyrazole-3-carboxylic acid was prepared according to known methods, see: Yu. A. M.; Andreeva, M. A.; Perevalov, V. P.; Stepanov, V. I.; Dubrovskaya, V. A.; and Seraya, V. I. in Zh. Obs. Khim. (Journal of General Chemistry of the USSR) 1982, 52, 2592, and refs cited therein.
  • 16
  • [ 84547-84-2 ]
  • [ 124-40-3 ]
  • [ 473732-07-9 ]
YieldReaction ConditionsOperation in experiment
48% With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In tetrahydrofuran; DMF (N,N-dimethyl-formamide); at 25℃; for 26.0h; To a solution of N-METHYL4-BRORNOPYRAZOLE-3-CARBOXYLIC ACID (2.0 g), available from step A, in 65 mL of anhydrous DMF was added BROMOTRIPYRROLIDINOPHOSPHONIUM HEXAFLUOROPHOSPHATE (PyBrop, 4.60 g), dimethyl amine (10 mL, 2.0 M in THF) and DIISOPROPYLETHYL amine (5.2 mL) at 25 C. The mixture was stirred for 26 h, and concentrated under reduced pressure to an oily residue. This residue was treated with a 1.0 M NAOH aqueous solution, and extracted with ethyl acetate (50 mL x 4). The organic extracts were combined, washed with brine, and dried with anhydrous NA2SO4. Removal of solvents yielded an oil, which was purified by preparative thin layer chromatography, eluting with CH2CI2-MeOH (20: 1), to give 1.09 g of the amide product (48%, MH+ = 232.0).
48% To a solution of N-methyl-4-bromopyrazole-3-car-boxylic acid (2.0 g), available from step A, in 65 mL of anhydrous DMF was added bromotripyrrolidinophospho-nium hexafluorophosphate (PyBrop, 4.60 g), dimethyl amine (10 mL, 2.0 M in THF) and diisopropylethyl amine (5.2 mL) at 25 C. The mixture was stirred for 26 h, and concentrated under reduced pressure to an oily residue. This residue was treated with a 1.0 M NaOH aqueous solution, and extracted with ethyl acetate (50 mLx4). The organic extracts were combined, washed with brine, and dried with anhydrous Na2SO4. Removal of solvents yielded an oil, which was purified by preparative thin layer chromatogra-phy, eluting with CH2Cl2-MeOH (20:1), to give 1.09 g of the amide product (48%, MH+=232.0).
48% Step B; To a solution of <strong>[84547-84-2]N-methyl-4-bromopyrazole-3-carboxylic acid</strong> (2.0 g), available from step A, in 65 mL of anhydrous DMF was added bromotripyrrolidinophosphonium hexafluorophosphate (PyBrop, 4.60 g), dimethyl amine (10 mL, 2.0 M in THF) and diisopropylethyl amine (5.2 mL) at 25 C. The mixture was stirred for 26 h, and concentrated under reduced pressure to an oily residue. This residue was treated with a 1.0 M NaOH aqueous solution, and extracted with ethyl acetate (50 mL x 4). The organic extracts were combined, washed with brine, and dried with anhydrous Na2SO4. Removal of solvents yielded an oil, which was purified by preparative thin layer chromatography, eluting with CH2CI2-MeOH (20: 1), to give 1.09 g of the amide product (48%, MH+ = 232.0).
48% With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In tetrahydrofuran; DMF (N,N-dimethyl-formamide); at 25℃; for 26.0h; To a solution of <strong>[84547-84-2]N-methyl-4-bromopyrazole-3-carboxylic acid</strong> (2.0 g), available from step A, in 65 mL of anhydrous DMF was added bromotripyrrolidinophosphonium hexafluorophosphate (PyBrop, 4.60 g), dimethyl amine (10 mL, 2.0 M in THF) and diisopropylethyl amine (5.2 mL) at 25 C. The mixture was stirred for 26 h, and concentrated under reduced pressure to an oily residue. This residue was treated with a 1.0 M NaOH aqueous solution, and extracted with ethyl acetate (50 mL x 4). The organic extracts were combined, washed with brine, and dried with anhydrous Na2SO4. Removal of solvents yielded an oil, which was purified by preparative thin layer chromatography, eluting with CH2CI2-MeOH (20: 1), to give 1.09 g of the amide product (48%, MH+ = 232.0).

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