1-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 60680
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: C1(=O)N(c2c(C1=O)cccc2)C
• Canonical SMILES: O=C1c2ccccc2N(C1=O)C
• InChI: InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
• InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: N-methylindol-2,3-dione
• 别名: 1-甲基靛红; 1-methylindoline-2,3-dione; N-Methylindoline-2,3-dione; NSC 42449; 1-Methylisatin; 1-Methyl-1H-indole-2,3-dione; 2,3-Dihydro-2,3-dioxo-1-methyl-1H-indole; 1-Methylisatin 98%; 1-Methyl-1H-indole-2,3-dione

登记号

• CAS号: 2058-74-4
• EC号: 218-164-9
• MDL号: MFCD00005812
• Beilstein号: 128280
• PubChem SID: 24851030; 162026421
• PubChem CID: 16358

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81560963
• LogD (pH = 7.4): 0.81560963
• Log P: 0.81560963
• 摩尔折射率: 43.5909 cm^3
• 极化性: 16.377415 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129-133°C; 130-133 °C(lit.); 130-133°C
• 分配系数: 0.58

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold/Store under Argon
• RTECS编号: NL7939000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-37/38-41; 36/37/38
• 安全公开号: 26-37; 26-39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: human ... CASP3(836)

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C9H7NO2

详细说明

Sigma Aldrich - 183075

包装
1, 10 g in glass bottle
Application

• Reactant for stereoselective preparation of spirobicyclic and bis-spirotricyclic pyrazolidinones1
• Reactant for regioselective preparation of spirocyclic oxindole-butenolides2
• Reactant for synthesis of spiro-oxindoles3
• Reactant for preparation of unsymmetrical oxindoles4
• Reactant for stereoselective preparation of hydroxyloxindoles via Morita-Baylis-Hillman reaction4
• Reactant for preparation of pyridinecarboxylic acid [(oxo)indolylidene)hydrazide derivatives (Schiff base hydrazides) as antibacterial agents5