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[ CAS No. 87565-98-8 ] {[proInfo.proName]}

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Chemical Structure| 87565-98-8
Chemical Structure| 87565-98-8
Structure of 87565-98-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87565-98-8 ]

CAS No. :87565-98-8 MDL No. :MFCD11226177
Formula : C7H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 188.61 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 87565-98-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.57
TPSA : 75.35 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) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : 0.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.21
Solubility : 11.6 mg/ml ; 0.0617 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 16.0 mg/ml ; 0.0849 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.74 mg/ml ; 0.0357 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 87565-98-8 ]

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

Application In Synthesis of [ 87565-98-8 ]

* 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.

  • Downstream synthetic route of [ 87565-98-8 ]

[ 87565-98-8 ] Synthesis Path-Downstream   1~13

  • 1
  • SnCl2.2H2O [ No CAS ]
  • [ 99-05-8 ]
  • [ 87565-98-8 ]
YieldReaction ConditionsOperation in experiment
With sodium nitrite; In hydrogenchloride; Example A To a solution (200 mL) of m-amino benzoic acid (200 g, 1.46 mol) in concentrated HCl was added an aqueous solution (250 mL) of NaNO2 (102 g, 1.46 mol) at 0 C. The reaction mixture was stirred for 1 h and a solution of SnCl2.2H2O (662 g, 2.92 mol) in concentrated HCl (2 L) was then added at 0 C., and the reaction stirred for an additional 2h at RT. The precipitate was filtered and washed with ethanol and ether to yield 3-hydrazino-benzoic acid hydrochloride as a white solid.
With sodium nitrite; In hydrogenchloride; Example AA To a solution of m-aminobenzoic acid (200.0 g, 1.46 mmol) in concentrated HCl (200 mL) was added an aqueous solution (250 mL) of NaNO2 (102 g, 1.46 mmol) at 0 C. and the reaction mixture was stirred for 1 h. A solution of SnCl2.2H2O (662 g, 2.92 mmol) in concentrated HCl (2000 mL) was then added at 0 C. The reaction solution was stirred for an additional 2 h at RT. The precipitate was filtered and washed with ethanol and ether to give 3-hydrazino-benzoic acid hydrochloride as a white solid, which was used for the next reaction without further purification. 1H NMR (DMSO-d6): 10.85 (s, 3H), 8.46 (s, 1H), 7.53 (s, 1H), 7.48 (d, J=7.6 Hz, 1H), 7.37 (m, J=7.6 Hz, 1H), 7.21 (d, J=7.6 Hz, 1H).
With sodium nitrite; In hydrogenchloride; EXAMPLE A To a solution (200 mL) of m-amino benzoic acid (200 g, 1.46 mol) in concentrated HCl was added an aqueous solution (250 mL) of NaNO2 (102 g, 1.46 mol) at 0 C. The reaction mixture was stirred for 1 h and a solution of SnCl2.2H2O (662 g, 2.92 mol) in concentrated HCl (2 L) was then added at 0 C., and the reaction stirred for an additional 2 h at RT. The precipitate was filtered and washed with ethanol and ether to yield 3-hydrazino-benzoic acid hydrochloride as a white solid.
With sodium nitrite; In hydrogenchloride; Example A To a solution (200 mL) of m-amino benzoic acid (200 g, 1.46 mol) in concentrated HCl was added an aqueous solution (250 mL) of NaNO2 (102 g, 1.46 mol) at 0 C. The reaction mixture was stirred for 1 h and a solution of SnCl2.2H2O (662 g, 2.92 mol) in concentrated HCl (2 L) was then added at 0 C., and the reaction stirred for an additional 2 h at RT. The precipitate was filtered and washed with ethanol and ether to yield 3-hydrazino-benzoic acid hydrochloride as a white solid.

  • 2
  • [ 87565-98-8 ]
  • [ 59997-51-2 ]
  • [ 725685-92-7 ]
YieldReaction ConditionsOperation in experiment
40% In ethanol; A mixture of <strong>[87565-98-8]3-hydrazino-benzoic acid hydrochloride</strong> (200 g, 1.06 mol) and 4,4-dimethyl-3-oxo-pentanenitrile (146 g, 1.167 mol) in ethanol (2 L) was heated to reflux overnight. The reaction solution was evaporated under reduced pressure. The residue was purified by column chromatography to give 3-(5-amino-3-t-butyl-pyrazol-1-yl)-benzoic acid ethyl ester (116 g, 40%) as a white solid together with 3-(5-amino-3-t-butyl-pyrazol-1-yl)-benzoic acid (93 g, 36%).
  • 3
  • [ 99-05-8 ]
  • [ 87565-98-8 ]
YieldReaction ConditionsOperation in experiment
To a solution of m-aminobenzoic acid (200 g, 1.46 mmol) in cone. HCl (200 mL) was added an aqueous solution (250 mL) of NaNO2 (102 g, 1.46 mmol) at 0 C and the reaction mixture was stirred for Ih. A solution of SnCl2-2H2O (662 g, 2.92 mmol) in cone. HCl (2 L) was then added at 0 C. The reaction solution was stirred for an additional 2h at RT. The precipitate was filtered and washed with EtOH and ether to give 3-hydrazinobenzoic acid hydrochloride as a white solid, which was used for the next reaction without further purification.
  • 4
  • [ 87565-98-8 ]
  • [ 59997-51-2 ]
  • [ 725685-92-7 ]
  • [ 725685-93-8 ]
YieldReaction ConditionsOperation in experiment
40%; 36% In ethanol;Heating / reflux; A mixture of <strong>[87565-98-8]3-hydrazinobenzoic acid hydrochloride</strong> (200 g, 1.06 mol) and 4,4- dimethyl-3-oxopentanenitrile (146 g, 1.167 mol) in EtOH (2 L) was heated at reflux overnight. The reaction solution was evaporated under reduced pressure. The residue was purified by column chromatography to give 3-(5-amino-3-t-butyl-pyrazol-1-yl)-benzoic acid ethyl ester (116 g, 40%) as a white solid together with 3-(5-amino-3-t-butyl-pyrazol-1- yl)benzoic acid (93 g, 36%). 3-(5-amino-3-t-butyl-pyrazol-1-yl)benzoic acid and ethyl ester.
  • 5
  • [ 87565-98-8 ]
  • C11H10O4 [ No CAS ]
  • [ 1082241-75-5 ]
  • 6
  • [ 87565-98-8 ]
  • [ 65-85-0 ]
  • 7
  • [ 87565-98-8 ]
  • [ 58518-08-4 ]
  • C17H11F3N2O2 [ No CAS ]
  • 8
  • [ 87565-98-8 ]
  • [ 58518-08-4 ]
  • C17H13F3N2O3 [ No CAS ]
  • 9
  • [ 87565-98-8 ]
  • [ 58518-08-4 ]
  • 3-(5-(trifluoromethyl)-3-phenyl-1H-pyrazol-1-yl)benzoic acid [ No CAS ]
  • 3-(3-(trifluoromethyl)-5-phenyl-1H-pyrazol-1-yl)benzoic acid [ No CAS ]
  • 10
  • [ 87565-98-8 ]
  • [ 1613411-84-9 ]
  • 3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-1-yl]benzoic acid [ No CAS ]
  • 11
  • [ 87565-98-8 ]
  • [ 34582-86-0 ]
  • 3-[3-methyl-5-oxo-4-[2-(4-sulfamoylphenyl)hydrazin-1-ylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With sodium acetate; In ethanol; for 10h;Reflux; General procedure: A mixture of the appropriate hydrazone 2a-e (0.035 mol), anhydrous sodium acetate (0.5 g) and the proper phenyl hydrazine hydrochloride (0.035 mol) in absolute ethanol (25 mL) was heated under reflux for 10 h. The separated solid was filtered off, dried and crystallized from aqueous ethanol to afford 5a-i in excellent yield (68 - 85%).
  • 12
  • [ 87565-98-8 ]
  • methyl 3-(dimethylamino)-2-((trans)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropanecarbonyl)acrylate [ No CAS ]
  • 3-(4-(methoxycarbonyl)-5-((trans)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropyl)-1H-pyrazol-1-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine; In ethanol; at 20℃; for 1h; To a solution of methyl 3-(dimethylamino)-2-(trans)-2-(l -methyl- lH-pyrazol-4- yl)cyclopropane-carbonyl)acrylate (1.0 g, 3.61 mmol) in ethanol (15 mL) was added 3- hydrazinylbenzoic acid hydrochloride (0.714 g, 3.79 mmol). To the resulting suspension was added TEA (1.256 mL, 9.01 mmol). The resulting clear solution was stirred for 1.0 hour at room temperature, after which LCMS showed a complete reaction. The mixture was concentrated and the residue was diluted with 30 mL aqueous 1.0 N HCl and extracted with ethyl acetate. The organic extract was concentrated to give the title compound as a yellow solid used in the next step without further purification (1.15 g, 3.14 mmol, 87 % yield). LC-MS mlz 367.0 (M+H)+, 0.83 min (ret. time).
  • 13
  • [ 67-56-1 ]
  • [ 87565-98-8 ]
  • methyl 4-[9-hydroxy-4,4-dimethyl-7-(2-methyloctan-2-yl)-1H,4H-chromeno[4,3-c]pyrazol-1-yl]benzoate [ No CAS ]
  • methyl 3-[9-hydroxy-4,4-dimethyl-7-(2-methyloctan-2-yl)-1H,4H-chromeno[4,3-c]pyrazol-1-yl]benzoate [ No CAS ]
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