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65399-05-5

65399-05-5 Structure

65399-05-5 Structure
IdentificationMore
[Name]

5-Aminophthalide
[CAS]

65399-05-5
[Synonyms]

5-AMINO-2-BENZOFURAN-1(3H)-ONE
5-AMINO-3H-ISOBENZOFURAN-1-ONE
5-AMINOISOBENZOFURAN-1(3H)-ONE
5-AMINOPHTHALIDE
TIMTEC-BB SBB007358
5-Aminophthliade
Aminophthalide,5-
5-AMINOPHENYL PHTHALEIN
5-Amino-1(3H)-isobenzofuranone
[EINECS(EC#)]

265-731-1
[Molecular Formula]

C8H7NO2
[MDL Number]

MFCD00778315
[Molecular Weight]

149.15
[MOL File]

65399-05-5.mol
Chemical PropertiesBack Directory
[Melting point ]

178 °C
[Boiling point ]

438.6±45.0 °C(Predicted)
[density ]

1.376±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[form ]

Solid
[pka]

2.10±0.20(Predicted)
[Appearance]

Light yellow to yellow Solid
[InChI]

InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
[InChIKey]

ISMUWQMUWFPFBZ-UHFFFAOYSA-N
[SMILES]

C1(=O)C2=C(C=C(N)C=C2)CO1
[CAS DataBase Reference]

65399-05-5(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

22-52
[WGK Germany ]

WGK 3
[HazardClass ]

IRRITANT
[HS Code ]

2932990090
[Storage Class]

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
[Hazard Classifications]

Acute Tox. 3 Oral
Aquatic Chronic 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium hydroxide-->Sulfuric acid-->Nitric acid-->ZINC-->Stannous chloride dihydrate-->Copper(II) sulfate pentahydrate-->Phthalimide-->4-Aminophthalimide
[Preparation Products]

Benzoic acid, 4-chloro-2-formyl--->1(3H)-Isobenzofuranone, 5-fluoro-
Spectrum DetailBack Directory
[Spectrum Detail]

5-Aminophthalide(65399-05-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-Aminophthalimide

3676-85-5

5-Aminophthalide

65399-05-5

The general steps for the synthesis of 5-aminophthalide from 4-amino phthalimide are as follows: first, phthalimide (7) undergoes a bromoacetal reaction to produce compound 6, as shown in Figure 1. According to the literature, these transformations have been carried out on a large scale and some of the steps have been optimized. The specific operation included the nitration of 200 g of phthalimide (7) to obtain 146 g of 5-nitrophthalimide (8). Subsequently, a 2L Parr hydrogenator pressure vessel was used to reduce 30 g of 8 by catalytic hydrogenation to 25 g of amine 9. This step was the bottleneck of the synthesis due to the large amount of solvent required. Next, aminophthalide 10 was quantitatively obtained from 9 by a copper-catalyzed reaction of zinc in an aqueous base.Steps b and c can be combined, i.e., treatment of 8 with zinc powder and copper(II) sulfate in a 2 M NaOH aqueous solution.This modification is not demonstrated in Fig. 1. The one-step preparation of 100 g of 10 from 146 g of 9 may be achieved by eliminating the bottleneck step, as shown in FIG. 11. The steps detailed in FIG. 11 include: a) reaction using HNO3 and H2SO4 at 0 °C in 56% yield; b) 5% Pd/C catalyzed hydrogenation in EtOAc in 97% yield; c) reaction with Zn and CuSO4 in 6 M NaOH at 5 °C. followed by heating at 70-80°C for 16 h in 100% yield; d) treatment with NaNO2 and 4 M HBr at 0°C, followed by the addition of CuBr; e) reaction with DIBAL in toluene at -42°C; f) treatment with BF3-OEt2 and MeOH at room temperature.

[References]

[1] Tetrahedron, 1998, vol. 54, # 26, p. 7485 - 7496
[2] Patent: US2011/77394, 2011, A1. Location in patent: Page/Page column 15
[3] Archiv der Pharmazie, 1985, vol. 318, # 7, p. 640 - 648
[4] Patent: CN108383833, 2018, A. Location in patent: Paragraph 0012
[5] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 53 - 56
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