4-nitroisoindolin-1-one
- Product Name
- 4-nitroisoindolin-1-one
- CAS No.
- 366452-97-3
- Chemical Name
- 4-nitroisoindolin-1-one
- Synonyms
- 4-nitroisoindolin-1-one;4-Nitro-2,3-dihydro-isoindol-1-one;4-Nitro-2,3-dihydro-1H-isoindol-1-one;1H-Isoindol-1-one, 2,3-dihydro-4-nitro-;4-Nitro-2,3-dihydro-1H-isoindolin-1-one
- CBNumber
- CB22506076
- Molecular Formula
- C8H6N2O3
- Formula Weight
- 178.14
- MOL File
- 366452-97-3.mol
4-nitroisoindolin-1-one Property
- Boiling point:
- 488.8±45.0 °C(Predicted)
- Density
- 1.449±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 12.69±0.20(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
- InChIKey
- RTDDSWLIZLMORY-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CN1
Safety
- HS Code
- 2933998090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
- Precautionary statements
-
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313IF SKIN irritation occurs: Get medical advice/attention.
P337+P313IF eye irritation persists: Get medical advice/attention.
N-Bromosuccinimide Price
- Product number
- N496360
- Product name
- 4-Nitroisoindolin-1-one
- Packaging
- 100mg
- Price
- $275
- Updated
- 2021/12/16
- Product number
- 4655AB
- Product name
- 4-Nitroisoindolin-1-one
- Packaging
- 1g
- Price
- $196
- Updated
- 2021/12/16
- Product number
- 046930
- Product name
- 4-Nitro-1-isoindolinone
- Purity
- >95%
- Packaging
- 500mg
- Price
- $362
- Updated
- 2021/12/16
- Product number
- 046930
- Product name
- 4-Nitro-1-isoindolinone
- Purity
- >95%
- Packaging
- 1g
- Price
- $454
- Updated
- 2021/12/16
- Product number
- CHM0383318
- Product name
- 4-NITROISOINDOLIN-1-ONE
- Purity
- 95.00%
- Packaging
- 5MG
- Price
- $505.21
- Updated
- 2021/12/16
4-nitroisoindolin-1-one Chemical Properties,Usage,Production
Uses
4-Nitroisoindolin-1-one is a reactant that has been used in the synthesis of 4-(N-acyl)-2,3-dihydro-1H-isoindol-1-ones as potent inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1).
Synthesis
98475-07-1
366452-97-3
General procedure for the synthesis of 4-nitro-isoindolin-1-one from methyl 2-(bromomethyl)-3-nitrobenzoate: methyl 2-(bromomethyl)-3-nitrobenzoate (20 g) was dissolved in methanol (200 ml) and stirred at room temperature under ammonia atmosphere for 30 min, followed by keeping the reaction for 2 hours. After completion of the reaction, the mixture was crystallized in an ice bath for 2 h. The crystals were collected by filtration and dried to give 11.7 g of light yellow crystals in 90% yield. The melting point was 235.4~236.7 °C. 1H-NMR (300 MHz, DMSO-d6) δ: 4.78 (s, 2H), 7.79 (t, 1H), 8.10 (d, 1H), 8.41 (d, 1H), 8.90 (s, 1H). 1H-NMR (300 MHz, DMSO-d6/EtOH) δ: 4.76 (s 2H), 7.77 (t, 1H), 8.08 (d, 1H), 8.39 (d, 1H).FAB-MS (M+1): 179.Elemental analysis: theoretical value (%): C 53.94, H 3.39, N 15.72; measured value (%): C 54.08, H 3.49, N 15.81.HPLC analytical conditions: chromatographic column: Phenomenex Luna 5μ C18 (250mm×4.6mm); Flow rate: 1.0ml/min; Detection wavelength: 230nm; Mobile phase: Acetonitrile/0.1% Phosphate buffer=30/70 (v/v); Retention time of the target product: 5.810 min; Purity: 99.59%.
References
[1] Patent: WO2010/139266, 2010, A1. Location in patent: Page/Page column 37-38
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 1, p. 81 - 85
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 1, p. 248 - 253
[4] Angew. Chem., 2017, vol. 129, # 1, p. 254 - 259,6
[5] Patent: WO2006/12374, 2006, A1. Location in patent: Page/Page column 209
4-nitroisoindolin-1-one Preparation Products And Raw materials
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View Lastest Price from 4-nitroisoindolin-1-one manufacturers
- Product
- 4-nitroisoindolin-1-one 366452-97-3
- Price
- US $6.60/KG
- Min. Order
- 1KG
- Purity
- 97%-99%
- Supply Ability
- 1kg-1000kg
- Release date
- 2019-12-25