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[ CAS No. 1077-96-9 ] {[proInfo.proName]}

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Chemical Structure| 1077-96-9
Chemical Structure| 1077-96-9
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Quality Control of [ 1077-96-9 ]

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Product Details of [ 1077-96-9 ]

CAS No. :1077-96-9 MDL No. :MFCD03840628
Formula : C8H5FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFHIMKNXBUKQNS-UHFFFAOYSA-N
M.W : 180.14 Pubchem ID :14999052
Synonyms :

Calculated chemistry of [ 1077-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.01
TPSA : 65.98 ?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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.796 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.565 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.493 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1077-96-9 ]

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 [ 1077-96-9 ]

* 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 [ 1077-96-9 ]

[ 1077-96-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1077-96-9 ]
  • [ 129295-49-4 ]
  • 5-Fluoro-1H-indazole-3-carboxylic acid (1-benzyl-4-methyl-[1,4]diazepan-6-yl)-amide [ No CAS ]
  • 3
  • [ 67-56-1 ]
  • [ 1077-96-9 ]
  • [ 78155-73-4 ]
YieldReaction ConditionsOperation in experiment
57% With sulfuric acid; for 3h;Reflux; A solution of the above solid (1.62 g) in methanol (30 mL) was added with concentrated sulfuric acid (4 mL), and the mixture was refluxed for 3 hours by heating. The reaction mixture was cooled to room temperature, and then poured into water (90 mL), and the precipitated solid was collected by filtration and washed with water to obtain methyl 5-fluoro-1H-indazole-3-carboxylate (1.35 g, 57%). 1H NMR (300 MHz, DMSO-d6) delta 3.92 (s, 3H), 7.37 (ddd, J = 2.2, 8.8, 9.5 Hz, 1H), 7.72 (d, J = 8.8 Hz, 1H), 7.73 (d, J = 9.5 Hz, 1H), 14.08 (br s, 1H).
  • 4
  • [ 443-69-6 ]
  • [ 1077-96-9 ]
YieldReaction ConditionsOperation in experiment
51% To a solution of NaOH (1.24 g, 0.031 mol, 1.03 equiv.) in water (19 mL) heated at 50CC was added 5-Fluoroisatin (5 g, 0.03 mol, 1 equiv.). After 5 minutes, the dark- red solution was cooled to 0C and a cooled solution of sodium nitrite (2.07 g, 0.03 mol, I equiv.) in water (10 mL) was added slowly, followed by a cooled solution of (95%) (3.12 mL, 0.06 mol , 1.95 equiv.) in water (48 mL). The rate of addition was rapid such that the temperature never rose above 4C. To reduce the foaming which occurred throughout the period of stirring, a few millilitres of ether were added when necessary. After the end of addition, the cooled solution was stirred for one hour, maintaining the temperature below 4 C at all times. Then a cooled solution of SnC 1 (16.24 g, 0.072 mol, 2.4 equiv.) in HCl (35%) (24 mL) was added and the mixture was stirred for 16 h. The brown solution was filtrated and the resultion brown solid was washed with water to give a light brown solid (2.73 g, 51%); deltaEta (MeOH-￡/6) 7.25 (1H, td, J 9.10 Hz and J2.14 Hz, ArH), 7.60 (1H, dd J 9.10 Hz and 4.28 Hz, ArH), 7.74 (1H, dd J 9.10 Hz and 2.10 Hz, ArH); LC-MS-EI 183.1 (MH+, 100)
A solution of the substituted aniline (565 mL) in 6N hydrochloric acid (106 mL) was added to a suspension of 2,2,2-trichloro-1-ethoxyethanol (678 mL) and sodium sulfate (3.15 mol) in water (1.4 L) and the reaction mixture was stirred vigorously for 1 h. A solution of hydroxylamine hydrochloride (2.08 mol) in water (650 mL) was added in one portion and the reaction mixture was heated at 80 C. for 1.5 h. The reaction mixture was cooled to 10 C. and the precipitated solids were collected by filtration, washed with water, and dried to provide the amide in 91% yield. The amide was added to sulfuric acid (1.9L) and the reaction mixture was heated at 60 C. for 6 h. The reaction mixture was allowed to cool to room temperature and was cautiously poured onto ice (7 kg). The precipitated solids were collected by filtration, washed with water, and dried to provide the isatin in 61% yield. The conversion of the substituted isatins to the corresponding indazole-3-carboxylic acids is essentially the same method as described for indazole-3-carboxylic acid: Snyder, H. R., et. al. J. Am. Chem. Soc. 1952, 74, 2009. The substituted isatin (22.1 mmol) was diluted with 1 N sodium hydroxide (24 mL) and was heated at 50 C. for 30 min. The burgundy solution was allowed to cool to rt and was maintained for 1 h. The reaction mixture was cooled to 0 C. and was treated with a 0 C. solution of sodium nitrite (22.0 mmol) in water (5.5 mL). This solution was added through a pipet submerged below the surface of a vigorously stirred solution of sulfuric acid (2.3 mL) in water (45 mL) at 0 C. The addition took 15 min and the reaction was maintained for an additional 30 min. A cold (0 C.) solution of tin (II) chloride dihydrate (52.7 mmol) in concentrated hydrochloric acid (20 mL) was added to the reaction mixture over 10 min and the reaction mixture was maintained for 60 min. The precipitated solids were isolated by filtration, washed with water, and dried to give a quantitative mass balance. This material was of sufficient purity (1H NMR and LC/MS) to use in the next step without further purification. Alternatively, the acid was recrystallized from acetic acid to provide pure material.
Example 66; 5-Ethyl-2-(5-fluoro-1H-indazol-3-yl)-7,7-dimethyl-5,7-dihydro-3H-imidazo[4,5-f]indol-6-one; In an analogous manner as described for example 3, 5-ethyl-2-(5-fluoro-1H-indazol-3-yl)-7,7-dimethyl-5,7-dihydro-3H-imidazo[4,5-f]indol-6-one was prepared from 5,6-diamino-1-ethyl-3,3-dimethyl-1,3-dihydro-indol-2-one (see part A, starting materials) and 5-fluoro-1H-indazole-3-carboxylic acid (prepared from 5-fluoroisatin according to WO03/035065, reference example 26 and J. Am. Chem. Soc. 1952 (74), 2009-2012). MS: M=364.3 (ESI+) 1H-NMR (400 MHz, DMSO): delta (ppm)=1.21 (t, 3H), 1.33(s, 6H), 3.78 (bq, 2H), 7.03 and 7.39 (s, 1H), 7.39 (m, 1H), 7.44 and 7.74 (s, 1H), 7.70 (m, 1H), 8.13 (m, 1H), 12.97 and 13.03 (s, 1H), 13.69 (s, 1H)
1.62 g (a) Step 1 The synthesis was performed with reference to the known literature (). Aqueous sodium hydroxide (0.500 g, 12.5 mmol, 11 mL) was heated to 50C, and added with 5-fluoroisatin (2.00 g, 12.1 mmol). The reaction mixture was stirred at 50C for 1 hour, and then cooled on ice. Aqueous sodium nitrite (0.835 g, 12.1 mmol, 4 mL) was cooled on ice, and then added dropwise to the reaction mixture. Then, the mixture was added dropwise with concentrated sulfuric acid (2.31 g, 23.6 mmol) in ice-cooled water (19 mL), and the mixture was stirred for 1 hour under ice cooling. Then, the reaction mixture was added dropwise with an ice-cooled solution of tin(II) chloride dihydrate (6.54 g, 29.0 mmol) in concentrated hydrochloric acid (9.7 mL). The reaction mixture was stirred overnight at room temperature, and then filtered, and the resulting solid was washed with water to obtain a pale brown solid (1.62 g).
Example 33; 4-([1-(4-Difluoromethoxy-benzyl)-5-fluoro-1H-indazole-3-carbonyl]-amino}-methyl)-benzoic acid; The title compound was prepared as illustrated in scheme 3 and 5.Step 1. A solution of 5-fluoro-isatin (10.0 g, 60.6 mmol) in 1N NaOH (61 mL) was stirred at 60 C. for 20 min. The solution was cooled to 3 C. and a solution of sodium nitrite (4.59 g, 66.6 mmol) in water (20 mL) was added, and the mixture stirred for 20 min. The resulting solution was added dropwise to a cooled solution of concentrated sulfuric acid (3.64 ml, 67.9 mmol) in water (130 mL) so that the temperature remained between 0 and 4 C. The mixture was stirred at 0-5 C. for 2 h, then added portionwise to a solution of SnCl2 (22.0 g, 116 mmol) in concentrated HCl (46 mL). The mixture was left for 5 hours, upon which crystallization took place. The crystals were filtered off, washing with water, to yield 5-fluoro-1H-indazole-3-carboxylic acid as a white solid (9.76 g). The raw material was then dissolved in tetrahydrofuran (100 mL) and treated with carbonyldiimidazole (CDI, 9.82 g, 60.6 mmol). The mixture was warmed to reflux and stirred for 2 hours. EtOH (100 mL) was then added, and the mixture stirred at reflux for further 5 hours. The volatiles were evaporated and the residue redissolved in warm ethyl acetate. The organic solution was washed with 1N HCl, and then with water, dried with sodium sulphate and evaporated. The raw material was purified by flash chromatography (heptane/ethyl acetate 1:1, followed by a second chromatography with dichloromethane/diethyl ether 9:1) to yield 5-fluoro-1H-indazole-3-carboxylic acid ethyl ester as an off-white solid, 6.22 g (49.3%).

  • 5
  • [ 1903-91-9 ]
  • [ 1077-96-9 ]
  • C11H11FN4O2 [ No CAS ]
  • 6
  • [ 1077-96-9 ]
  • [ 1263816-14-3 ]
  • 7
  • [ 479079-15-7 ]
  • [ 1077-96-9 ]
  • [ 1309446-90-9 ]
YieldReaction ConditionsOperation in experiment
75% To a round bottomed flask was added 5-Fluoro-lH-indazole-3-carboxylic acid from Production Example 4 (2.73 g, 0.015 mol, 1 equiv.) in DMF (40 mL) under nitrogen. Carbodiimidazole (CDI) (2.98 g, 0.018 mol, 1.1 equiv.) was added to the resulting yellow solution and this was stirred at room temperature for 30 minutes. N-(tert- butoxycarbonyl)-2-aminoacetarnidoxime (3.46 g, 0.018 mol, 1.1 equiv.) in DMF (20 mL) was then added and the solution was stirred overnight at room temperature. The solvent was removed in vacuo on a high vacuum pump, and the crude solid was dissolved in dichloromethane. The resulting precipitate was filtered off and dried in in vacuo to give a light brown powder (4.04 g, 75%); LC-MS-EI 352.4(MH+, 100).
  • 8
  • [ 1077-96-9 ]
  • [ 1309060-93-2 ]
  • 9
  • [ 1077-96-9 ]
  • [ 1309060-64-7 ]
  • 10
  • [ 1077-96-9 ]
  • [ 1309060-65-8 ]
  • 11
  • [ 1077-96-9 ]
  • [ 1309060-66-9 ]
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