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Chemistry
Heterocyclic Building Blocks
Pyrazoles
1-(3-Bromophenyl)-3,5-dimethyl-1H-pyrazole
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyrazoles
Aryls Bromides

[ CAS No. 294877-29-5 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 294877-29-5
Chemical Structure| 294877-29-5
Chemical Structure| 294877-29-5
Structure of 294877-29-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 294877-29-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 294877-29-5 ]

SDS Specification
Alternatived Products of [ 294877-29-5 ]

Product Details of [ 294877-29-5 ]

CAS No. :294877-29-5 MDL No. :MFCD11845717
Formula : C11H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPIAAVHCRHKNRT-UHFFFAOYSA-N
M.W :251.12 Pubchem ID :22980805
Synonyms :

Calculated chemistry of [ 294877-29-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.2
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0228 mg/ml ; 0.0000908 mol/l
Class : Moderately soluble
Log S (Ali) : -3.43
Solubility : 0.0927 mg/ml ; 0.000369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00695 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 294877-29-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 294877-29-5 ]

* 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 [ 294877-29-5 ]
  • Downstream synthetic route of [ 294877-29-5 ]

[ 294877-29-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 27246-81-7 ]
  • [ 123-54-6 ]
  • [ 294877-29-5 ]
YieldReaction ConditionsOperation in experiment
59% With sulfuric acid In dichloromethane at 20℃; for 16 h; Inert atmosphere A solution of (3-bromophenyl)hydrazine hydrochloride (available from Reddy & Reddy) (45 g, 200 mmol) and pentane-2,4-dione (Aldrich) (30.2 g, 302 mmol) in DCM (225 mL) was treated dropwise with cone. H2S04 (1.073 mL, 20.13 mmol) and stirred under nitrogen at room temperature for 16 h. The reaction mixture was diluted with DCM (500 mL), and washed with water (2 x 250 mL). The organic layer was dried over Na2S04 and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (100-200 mesh) eluting with 5percent ethyl acetate in hexanes to give the title compound ( 0 g, 59percent) as a light brown liquid: H NMR δ (CDCI3, 400 MHz) 7.71 (t, 7=2 Hz, 1H), 7.57 - 7.49 (m, 2H), 7.46 - 7.40 (t, 7=8 Hz, 1H), 6.07 (s, 1H), 2.31 (s, 3H), 2.18 (s, 3H).
Reference： [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 5992 - 6009
[2] Patent: WO2014/154725, 2014, A1, . Location in patent: Page/Page column 33
  • 2
  • [ 123-54-6 ]
  • [ 40887-80-7 ]
  • [ 294877-29-5 ]
YieldReaction ConditionsOperation in experiment
81% at 65℃; for 6 h; In a 50 mL reaction flask 3-bromophenylhydrazine 2 (1.40 g, 7.5 mmol) was added,Acetylacetone 3a (1.00 g, 10.0 mmol) and 10 mL of ethanol were added and the reaction was stirred at 65 ° C for 6 hours. anti- At the end of this time, the mixture was allowed to cool to room temperature, the volatile components were removed under reduced pressure and the residue was purified by silica gel column Chromatography (eluent petroleum ether (60-90 ° C) / ethyl acetate, v / v = 30: 1) gave To a yellow liquid product 4a (1.52 g, yield 81percent). The target product passes the nuclear magnetic resonance spectrum Confirmed.
Reference： [1] Patent: CN106810539, 2017, A, . Location in patent: Paragraph 0027; 0028; 0029; 0030; 0031; 0032; 0033-0035

Tags: 294877-29-5 synthesis path| 294877-29-5 SDS| 294877-29-5 COA| 294877-29-5 purity| 294877-29-5 application| 294877-29-5 NMR| 294877-29-5 COA| 294877-29-5 structure

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