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Bindarit
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Name

Bindarit

 EINECS N/A
CAS No. 130641-38-2 Density 1.188 g/cm3
PSA 64.35000 LogP 3.46440
Solubility N/A Melting Point N/A
Formula C19H20N2O3 Boiling Point 542.869 °C at 760 mmHg
Molecular Weight 324.379 Flash Point 282.117 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 130641-38-2 (Bindarit) Hazard Symbols N/A
Synonyms

2-[(1-Benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid;2-Methyl-2-((1-(phenylmethyl)-1H-indazol-3-yl)methoxy)propanoic acid;AF 2838;

Article Data 4

Bindarit Synthetic route

1-benzyl-3-chloromethyl-1H-indazole

80-55-7

ethyl 2-hydroxy-2,2-dimethylethanoate

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Stage #1: ethyl 2-hydroxy-2,2-dimethylethanoate With sodium hexamethyldisilazane In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 5℃; for 1.5h; Inert atmosphere;
Stage #2: 1-benzyl-3-chloromethyl-1H-indazole With tetra-(n-butyl)ammonium iodide In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 25℃; for 10h; Inert atmosphere;		88.7%
100-39-0

benzyl bromide

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: potassium tert-butylate / toluene / 0.5 h / 20 °C / Inert atmosphere
1.2: 4.5 h / 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
2.2: 0 °C
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 5 steps
1.1: potassium tert-butylate / toluene / 0.5 h / 20 °C / Inert atmosphere
1.2: 4.5 h / 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
2.2: 2 h / 0 °C
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
40598-94-5

3-bromo-1H-indazole

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: potassium tert-butylate / toluene / 0.5 h / 20 °C / Inert atmosphere
1.2: 4.5 h / 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
2.2: 0 °C
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 5 steps
1.1: potassium tert-butylate / toluene / 0.5 h / 20 °C / Inert atmosphere
1.2: 4.5 h / 20 °C
2.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
2.2: 2 h / 0 °C
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
131427-21-9

(1-Benzyl-1H-indazol-3-yl)-methanol

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene; water / 2 h / 90 °C
2.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
2.2: 10 h / 90 °C
3.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene; water / 2 h / 90 °C
2.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
2.2: 10 h / 90 °C
3.1: sodium hydroxide / 3 h / Reflux
View Scheme

1-benzyl-3-chloromethyl-1H-indazole

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
1.2: 10 h / 90 °C
2.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 2 steps
1.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
1.2: 10 h / 90 °C
2.1: sodium hydroxide / 3 h / Reflux
View Scheme
205643-28-3

N-benzyl-3-iodo-1H-indazole

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: isopropylmagnesium chloride / 2-methyltetrahydrofuran / 2 h / -10 °C / Inert atmosphere
1.2: 2 h / 0 °C
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 5 steps
1.1: isopropylmagnesium chloride / tetrahydrofuran / 2 h / -10 °C / Inert atmosphere
1.2: 0 °C
2.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0.25 h / 20 °C / Inert atmosphere
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 4 steps
1.1: isopropylmagnesium chloride / 2-methyltetrahydrofuran / 2 h / -10 °C / Inert atmosphere
1.2: 2 h / 0 °C
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 5 steps
1.1: isopropylmagnesium chloride / tetrahydrofuran / 2 h / -10 °C / Inert atmosphere
1.2: 0 °C
2.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0.25 h / 20 °C / Inert atmosphere
3.1: hydrogenchloride / toluene; water / 2 h / 90 °C
4.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
4.2: 10 h / 90 °C
5.1: sodium hydroxide / 3 h / Reflux
View Scheme
1186509-61-4

1-benzyl-1H-indazole-3-carbaldehyde

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0.25 h / 20 °C / Inert atmosphere
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 4 steps
1.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0.25 h / 20 °C / Inert atmosphere
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme

C21H24N2O3

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Stage #1: C21H24N2O3 With sodium hydroxide for 3h; Reflux;
Stage #2: With hydrogenchloride In water
Stage #1: C21H24N2O3 With sodium hydroxide for 3h; Reflux;
Stage #2: With hydrogenchloride In water
29985-03-3

1-benzyl-3-bromoindazole

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
1.2: 0 °C
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / N,N-dimethyl-formamide; toluene / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme
Multi-step reaction with 4 steps
1.1: isopropylmagnesium chloride / tetrahydrofuran / 7 h / -10 °C / Inert atmosphere
1.2: 2 h / 0 °C
2.1: hydrogenchloride / toluene; water / 2 h / 90 °C
3.1: sodium hydride / toluene; mineral oil / 1.5 h / Inert atmosphere
3.2: 10 h / 90 °C
4.1: sodium hydroxide / 3 h / Reflux
View Scheme
110-91-8

morpholine

130641-38-2

2-((1-benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid

1186580-36-8

1-benzyl-3-[(1,1-dimethyl-2-morpholin-4-yl-2-oxyethoxy)methyl]-1H-indazole

Conditions
ConditionsYield
Stage #1: 2-((1-benzylindazol-3-yl)methoxy)-2-methyl propionic acid With sodium methylate In methanol at 20℃; for 0.166667h;
Stage #2: morpholine With thionyl chloride In toluene at 20℃;

Bindarit Specification

The Bindarit, with the CAS registry number 130641-38-2, is also known as 2-Methyl-2-((1-(phenylmethyl)-1H-indazol-3-yl)methoxy)propanoic acid. This chemical's molecular formula is C19H20N2O3 and molecular weight is 324.38. What's more, its systematic name is 2-[(1-Benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid. Its classification code is Antirheumatic. This chemical is a protein antidenaturant agent; reduces secondary phase of adjuvant arthritis in rats.

Physical properties of Bindarit are: (1)ACD/LogP: 3.252; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 17.34; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 64.35 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 92.729 cm3; (15)Molar Volume: 273.074 cm3; (16)Polarizability: 36.761×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 282.117 °C; (20)Enthalpy of Vaporization: 86.414 kJ/mol; (21)Boiling Point: 542.869 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@H]1CCCC[C@@H]1CO
(2)Std. InChI: InChI=1S/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/m1/s1
(3)Std. InChIKey: XDODWINGEHBYRT-HTQZYQBOSA-N 

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