6-bromo-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 67547
• 分子式: C8H6BrNO
• 平均质量: 212.04334
• 单一同位素质量: 210.96327582
• SMILES: N1C(=O)Cc2ccc(cc12)Br
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)Br
• InChI: InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
• InChIKey: JARRYVQFBQVOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-bromo-1,3-dihydroindol-2-one
• 别名: 6-溴-2-羟吲哚; 6-Bromooxindole; 6-Bromo-1,3-dihydro-2H-indol-2-one; 6-Bromoindolin-2-one; 6-Bromo-2-oxindole 97%; 6-Bromoindolin-2-one; 6-Bromo-1,3-dihydroindol-2-one; 6-Bromo-2-indolinone; 6-Bromo-2-oxoindoline; 6-Bromoindol-2-one; 6-Bromooxindole; 6-Bromo-2-oxindole; 6-bromo-2,3-dihydro-1H-indol-2-one; 6-Bromo-2-oxindole

登记号

• CAS号: 99365-40-9
• MDL号: MFCD02179605
• PubChem SID: 162033282; 24881127
• PubChem CID: 2773289

理论计算性质

• Acid pKa: 11.974246
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8408027
• LogD (pH = 7.4): 1.8407912
• Log P: 1.8408028
• 摩尔折射率: 47.2077 cm^3
• 极化性: 17.34038 Å^3
• 极化表面积: 29.1 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: 216 - 220°C; 217-221 °C(lit.); 217-221°C
• 疏水性(logP): 1.828

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6BrNO

详细说明

Sigma Aldrich - 586595

包装
500 mg in glass bottle

Toronto Research Chemicals - B684310

An indolinone derivative used for the preparation of p38α inhibitors as potential antiinflammatories.

参考文献

• Eastwood, P., et al.: Bioorg. Med. Chem. Lett., 21, 5270 (2011)