Methyl 5-nitro-1H-indole-3-carboxylate
- Product Name
- Methyl 5-nitro-1H-indole-3-carboxylate
- CAS No.
- 686747-51-3
- Chemical Name
- Methyl 5-nitro-1H-indole-3-carboxylate
- Synonyms
- Methyl 5-Nitroindole-3-carboxylate;Methyl 5-nitro-1H-indole-3-carboxylate;5-Nitro-1H-indole-3-Carbocylic acid methyl ester;1H-Indole-3-carboxylic acid, 5-nitro-, methyl ester
- CBNumber
- CB62620653
- Molecular Formula
- C10H8N2O4
- Formula Weight
- 220.18
- MOL File
- 686747-51-3.mol
Methyl 5-nitro-1H-indole-3-carboxylate Property
- Melting point:
- 282-284 °C(Solv: methanol (67-56-1))
- Boiling point:
- 424.2±25.0 °C(Predicted)
- Density
- 1.452±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13.67±0.30(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- InChI=1S/C10H8N2O4/c1-16-10(13)8-5-11-9-3-2-6(12(14)15)4-7(8)9/h2-5,11H,1H3
- InChIKey
- MMDKJGMVXBELQV-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C([N+]([O-])=O)C=C2)C(C(OC)=O)=C1
N-Bromosuccinimide Price
- Product number
- M339380
- Product name
- Methyl5-Nitro-1H-indole-3-carboxylate
- Packaging
- 100mg
- Price
- $60
- Updated
- 2021/12/16
- Product number
- 119869
- Product name
- Methyl 5-nitro-1H-indole-3-carboxylate
- Purity
- 95+%
- Packaging
- 5g
- Price
- $972
- Updated
- 2021/12/16
- Product number
- 119869
- Product name
- Methyl 5-nitro-1H-indole-3-carboxylate
- Purity
- 95+%
- Packaging
- 10g
- Price
- $1566
- Updated
- 2021/12/16
- Product number
- 0609AC
- Product name
- Methyl5-nitro-1H-indole-3-carboxylate
- Packaging
- 1g
- Price
- $231
- Updated
- 2021/12/16
- Product number
- 119869
- Product name
- Methyl 5-nitro-1H-indole-3-carboxylate
- Purity
- 95+%
- Packaging
- 1g
- Price
- $324
- Updated
- 2021/12/16
Methyl 5-nitro-1H-indole-3-carboxylate Chemical Properties,Usage,Production
Synthesis
67-56-1
6958-37-8
686747-51-3
To a solution of 5-nitroindole-3-carboxylic acid (2.45 g, 12 mmol) in methanol (50 mL) was slowly added concentrated sulfuric acid (1 mL), and the reaction mixture was stirred under reflux conditions for 6 hours. Upon completion of the reaction, the reaction solution was allowed to cool to room temperature and subsequently poured slowly into ice water. It was neutralized with saturated sodium bicarbonate solution to pH neutral and the precipitated yellow solid product was collected by filtration. The crude product was purified by recrystallization from methanol to afford methyl 5-nitro-1H-indole-3-carboxylate as an off-white solid in a yield of 1.76 g in 67%. The melting point of the product was 282-284°C. Nuclear magnetic resonance hydrogen spectroscopy (1H NMR) data: δ 3.85 (3H, s, OCH3), 7.65 (1H, d, J = 9 Hz, H-7), 8.08 (1H, dd, J1 = 9 Hz, J2 = 2.3 Hz, H-6), 8.35 (1H, s, H-2), 8.83 (1H, d, J = 2.3 Hz, H-4), 8.5 (1H, s, NH). Ultraviolet spectral (UV) data: λmax 320 nm (ε = 15000), 251 nm (ε = 32450), λmin 284 nm, 213 nm; λmax 366 nm (ε = 13100), 271 nm (ε = 31500), 213 nm (ε = 48100) at pH 12. Mass spectrometry (MS) data: m/z 243.1 ([M + Na]+). The calculated value ([M + Na]+ C10H8N2O4Na) from the high-resolution mass spectrometry (HRMS) was 243.0396 with a measured deviation of -5.73 ppm.
References
[1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 6, p. 899 - 911
[2] Patent: WO2007/135380, 2007, A2. Location in patent: Page/Page column 44
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9875 - 9890
Methyl 5-nitro-1H-indole-3-carboxylate Preparation Products And Raw materials
Raw materials
Preparation Products
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