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[ CAS No. 17635-44-8 ] {[proInfo.proName]}

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Chemical Structure| 17635-44-8
Chemical Structure| 17635-44-8
Structure of 17635-44-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17635-44-8 ]

CAS No. :17635-44-8 MDL No. :MFCD00040248
Formula : C3HBr3N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TXQKCKQJBGFUBF-UHFFFAOYSA-N
M.W : 304.77 Pubchem ID :627674
Synonyms :

Calculated chemistry of [ 17635-44-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.69
TPSA : 28.68 ?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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0267 mg/ml ; 0.0000877 mol/l
Class : Moderately soluble
Log S (Ali) : -3.23
Solubility : 0.182 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0507 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 17635-44-8 ]

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

Application In Synthesis of [ 17635-44-8 ]

* 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.

  • Upstream synthesis route of [ 17635-44-8 ]

[ 17635-44-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-51-6 ]
  • [ 17635-44-8 ]
  • [ 104599-37-3 ]
YieldReaction ConditionsOperation in experiment
67.6%
Stage #1: at 10 - 20℃; for 3.33333 h;
Stage #2: for 0.333333 h; Reflux		 To a solution of 3,4,5-Tribromopyrazole (60 g) in Acetic acid (900 mL) at 10° C. was added Nitric acid (21 mL) (90percent, fuming).
Acetic anhydride (300 mL) was then added over 20 minutes.
The reaction solution was warmed to room temperature and stirred for 3 hours.
The reaction mixture was then poured over ice resulting in a white precipitate.
The precipitate was filtered off and washed with water (200 mL).
The filtered precipitate was then dissolved in Toluene (750 mL), washed with water (200 mL) and brine (100 mL), dried over sodium sulfate, and filtered.
To the toluene solution was then added 1H-Pyrazole, 3,5-dimethyl- (20 g), and the solution was heated at reflux for 20 minutes.
The reaction solution was cooled and concentrated in vacuo.
The crude product was triturated with heptane and the resulting precipitate which contained mostly product by TLC was filtered and dried in vacuo.
The crude title compound was carried on without further purification. (71.7 mg, 67.6percent).
This intermediate, 3,4-dibromo-5-nitro-1H-pyrazole (69 g) was reduced by refluxing with Stannous chloride, dihydrate (135 g) in Ethyl acetate (600 mL) and Ethanol (300 mL) at 110° C. for 45 minutes.
The yellow homogenous reaction solution was cooled to room temperature and slowly poured over a vigorously stirring solution of sodium bicarbonate (33 g) in water (200 mL) and ethyl acetate (800 mL).
To the resultant slurry was added Celite (30 g), and this slurry was filtered through a bed of Celite.
The filter cake was washed with additional ethyl acetate (600 mL).
The organic solution was then washed with brine (200 mL), dried over sodium sulfate, filtered, and concentrated in vacuo to give the crude product as an orange oil.
The crude product was then purified by flash column chromatography (Biotage, Quad 25; Eluent: 6percent EtOH in methylene chloride).
This afforded the title compound as a light beige solid (13.2 g, 32percent).
1HNMR (400 MHz, DMSO-d6) δ: 5.20, (m, 3H), 11.60, (br s, 1H).
Reference： [1] Patent: US2013/324547, 2013, A1, . Location in patent: Paragraph 0520
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