5-nitro-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 74807
• 分子式: C8H6N2O3
• 平均质量: 178.14484
• 单一同位素质量: 178.03784206
• SMILES: N1C(=O)Cc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c11-8-4-5-3-6(10(12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,11)
• InChIKey: JQCGHRDKVZPCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-nitro-1,3-dihydroindol-2-one
• 别名: 5-硝基-1,3-二氢-2H-吲哚-2-酮; 5-硝基吲哚-2-酮; 1,3-Dihydro-5-nitro-2H-indol-2-one; 5-Nitroindolin-2-one; 5-Nitro-2-oxindole 96%; NSC 25199; NSC 99066; 5-Nitro-1,3-dihydroindole-2-one; 5-Nitro-2-oxindole; 5-Nitroindolin-2-one; 5-NITROOXINDOLE; 5-nitro-1,3-dihydro-2H-indol-2-one

登记号

• CAS号: 20870-79-5
• MDL号: MFCD00456999
• PubChem SID: 162039725; 24883978
• PubChem CID: 230366

理论计算性质

• Acid pKa: 10.846573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0120324
• LogD (pH = 7.4): 1.0118793
• Log P: 1.0120344
• 摩尔折射率: 45.9054 cm^3
• 极化性: 16.422009 Å^3
• 极化表面积: 72.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 233-236 °C; 233-236°C; 236 - 238°C
• 疏水性(logP): 1.002

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O3

详细说明

Sigma Aldrich - 653683

包装
1, 5 g in glass bottle
Application

• Reactant for synthesis of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitors1
• Reactant for preparation of Aurora kinase inhibitors2
• Reactant for synthesis of 3-substituted 2-indolinone RET inhibitors3
• Reactant for synthesis of 4-azachromeno[2,3-b]indol-11(6H)-ones and derivatives as analogs of ellipticine4
• Reactant for preparation of [18F]fluorobenzylidene-indolinone as possible tyrosine kinase inhibitor for PET tumor imaging5
• Reactant for preparation of 3-substituted indolin-2-ones as neuroprotective and toxic agents6