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[ CAS No. 39115-96-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39115-96-3
Chemical Structure| 39115-96-3
Structure of 39115-96-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39115-96-3 ]

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Product Details of [ 39115-96-3 ]

CAS No. :39115-96-3 MDL No. :MFCD00007600
Formula : C7H7BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :BNAQRAZIPAHWAR-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :520941
Synonyms :

Calculated chemistry of [ 39115-96-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.04
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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.24 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 2.07 mg/ml ; 0.00963 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.272 mg/ml ; 0.00126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 39115-96-3 ]

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

Application In Synthesis of [ 39115-96-3 ]

* 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 [ 39115-96-3 ]

[ 39115-96-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 618-89-3 ]
  • [ 39115-96-3 ]
YieldReaction ConditionsOperation in experiment
With hydrazine; In methanol; water; at 50 - 55℃; for 3.33333h; To a 100 L round bottom flask under nitrogen was added DABCO (2.81 kg, 25.06 mol) and MeOH (35 L). 3-bromobenzoyl chloride 1 (5.0 kg, 22.78 mol) was charged over 30 min at 20 - 25 0C and an ice water bath was used to control the temperature. <n="33"/>The mixture was stirred at room temperature for 10 - 20 minutes. Hydrazine (64%, 8.8 L, 182 mol) was added over 20 minutes, and the reaction mixture was heated at 50 to 55 0C for 3 hours. Water (35 L) was added to crystallize the batch at room temperature over 1 hour. The resulting slurry was stirred at room temperature for 1 -2 hours and filtered. The wet cake was washed with water (3 x 15 L), and dried at room temperature under a vacuum/N2 sweep to afford hydrazide 3 as white solid. HPLC retention time of hydrazide 3 = 6.75 minutes, on Waters Symmetry C- 18 column, 5 micron, 4.6 x 250 mm; 20 0C, UV detection at 215 nm; gradient flow 1.0 mL/min; A = water with 0.1% H3PO4; B = acetonitrile; gradient elution: 0 minutes: 95% A/5% B; 5 minutes: 55% A/45% B; 10 minutes: 25% A/75% B; 13 minutes: 10% A/90% B; and 26 minutes: 10% A/90% B. IH NMR (DMSO-d6): 69.88 (IH, s), 7.98 (IH, m), 7.81 (IH, m), 7.70 (IH, m), 7.41 (IH, m), 4.52 (2H, s).
With hydrazine hydrate; In methanol; for 5h;Reflux; General procedure: Compounds 6a-t were synthesized from substituted benzoic acid via six steps according to the literature method as described. Various substituted benzoic acids 1a-t were treated with SOCl2 to give compounds 2a-t, which were reacted with CH3OH and EtN3 in CH2Cl2 at 0 to afford compounds 3a-t. Compounds 4a-t were prepared by the reaction of compounds 3a-t, hydrazine hydrate in CH3OH under reflux condition about 5h. Subsequently, compounds 5a-t were obtained by reaction of compounds 4a-t with CS2 and KOH in CH3OH. Compounds 6a-t were obtained by the cyclization reaction of compounds 5a-t in the presence of HCl at 0-5C.
With hydrazine hydrate; In ethanol; for 9h;Reflux; General procedure: Substituted benzoic acid (1.0 mmol) was dissolved in thionylchloride and refluxed for 2 h, then the solvent was removed underreduced pressure to obtain the white solid. The white solid in methanol was added concentrated sulfuric acid (1 mL) and themixture was refluxed for 4 h, the solvent was removed to obtaincrude solid. The crude solid was extracted with ethyl acetate andwater. The solvents were evaporated to afford the pure product.Finally, the pure product was dissolved in ethanol, and the hydrazinehydrate was added. The mixture was refluxed for 9 h, and thesolvent was removed
With hydrazine hydrate; In methanol; for 8h;Reflux; General procedure: To a solution of methyl ester of aromatic carboxylic acid 2 (0.1 mol) in methanol (30 mL), hydrazine hydrate (0.2 mol) was added drop wise with stirring. The resulting mixture was allowed to reflux for 8 h. After the completion of the reaction as monitored by TLC, the excess methanol was distilled off under reduced pressure. The resulting acid hydrazide 3 was washed with cold water, dried and recrystallized from ethanol.
With hydrazine hydrate; In methanol; at 65℃; for 4h; General procedure: To a solution of esters (2a~2t, 1.0 equiv.), furan-2-carbonyl chloride (7a, 1.0 equiv.) orthiophene-2-carbonyl chloride (7b, 1.0 equiv.) in MeOH (2 mL/1 mmol) was added hydrazine hydrate(1 mL/1 mmol), then the mixture was allowed to reach 65 C and stirred for 4 h. After completion(monitored by TLC), the organic solvent was removed and extracted three times with ethyl acetate,the combined organic extracts were dried (Na2SO4) and concentrated under reduced pressure to givethe corresponding hydrazides (3a~3t, 8a, or 8b) in high yields, which were taken up for the next stepwithout any purification.
With hydrazine hydrate; In methanol; at 10 - 80℃; for 6h; General procedure: 13.5 mmol of the methyl benzoate derivatives were added to 100 mL of methanol at the 250 mL double-mouth bottle. Add 6.75 mL (108 mmol) of hydrazine hydrate to the reactive mixture gradually between 10 and 25 C over 2 h. Then the temperature increased to 80 C and refluxed for 4 h, subsequently lowered to room temperature. After the methanol is removed by decompression concentration, 300 mL of added water was mixed at 5 C to decrystallize, and the white solid (b) is obtained by filtration and drying.
With hydrazine hydrate; In methanol; at 0 - 20℃; for 4h; General procedure: Compound 2a was dissolved in methanol and the mixture was cooled in an ice bath. Hydrazine hydrate (3 eq.) was added dropwise at 0C. The resulting reaction mixture was stirred at room temperature for 4h. The reaction progress was monitored by TLC (MeOH/DCM=1:20) until it was completed. A crude solid 3a was obtained by filtering and washing with ice methanol, which was used to the next step without further purification. Preparation method of 3b～3q was same as 3a.

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