1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 84726
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: N1(C(=O)Cc2c1cccc2)C
• Canonical SMILES: O=C1Cc2c(N1C)cccc2
• InChI: InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
• InChIKey: RSQUAQMIGSMNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 2-indolinone, 1-methyl-
• 别名: 1-甲基-2-吲哚酮; 1-甲基羟吲哚; 1-甲基-2-羟吲哚; 1-Methyl-1,3-dihydroindol-2-one; Ba 2777; NSC 97219; 1-Methyl-2-indolinone; 1-Methyloxindole; 1-Methyl-2-oxindole; N-methyl-2-oxindole; 1-methyl-1,3-dihydro-2H-indol-2-one; 1-methyl-2,3-dihydro-1H-indol-2-one

登记号

• CAS号: 61-70-1
• MDL号: MFCD00030253
• PubChem SID: 162071842; 24870370
• PubChem CID: 6096

理论计算性质

• Acid pKa: 13.459731
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.9361163
• LogD (pH = 7.4): 0.93611586
• Log P: 0.9361163
• 摩尔折射率: 42.7008 cm^3
• 极化性: 16.31386 Å^3
• 极化表面积: 20.31 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: 84 - 86°C; 85-88 °C(lit.)
• 疏水性(logP): 1.003

安全信息

• RTECS编号: NM2208800
• 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
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C9H9NO

详细说明

Sigma Aldrich - 466921

包装
5 g in glass bottle
Application
Reactant for preparation of:
• Fluorescent analogues of strigolactones as affectors of parasitic weed germination and fungal branching1
• Irreversible Nek2 Kinase Inhibitors2
• Anticancer agents3
• Antimalarial agents4
• Antitimor agents5
• Germination stimulants in plants6
• Inducers of NAD(P)H-quinone oxidoreductase 1 (NQO1)7
• Retinoic acid analogs8
• Potential anti-multiple sclerosis agents9
• Inhibitors of human immunodeficiency virus type 1 (HIV-1) integrase10