2-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

• ChemBase编号: 83321
• 分子式: C11H7NO
• 平均质量: 169.17938
• 单一同位素质量: 169.05276385
• SMILES: [nH]1c(=O)c2cccc3c2c1ccc3
• Canonical SMILES: O=c1[nH]c2c3c1cccc3ccc2
• InChI: InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)
• InChIKey: GPYLCFQEKPUWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one; 2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one; 2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one; 2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one; benz(cd)indol-2(1H)-one
• 别名: 萘二甲酰亚胺; NSC 25094; Benz[cd]indol-2(1H)-one; 1,8-Naphthostyril; Benz[cd]indol-2(1H)-one; 1,2-Dihydrobenzo[cd]indol-2-one, tech; 2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-one

登记号

• CAS号: 130-00-7
• EC号: 204-973-4
• MDL号: MFCD00009748
• PubChem SID: 162070440; 24860382
• PubChem CID: 67222

理论计算性质

• Acid pKa: 10.56809
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.081358
• LogD (pH = 7.4): 2.0810814
• Log P: 2.0813615
• 摩尔折射率: 51.9837 cm^3
• 极化性: 20.167452 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: 173 - 178°C; 173-178 °C(lit.); 173-178°C
• 疏水性(logP): 1.802

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: DE3202000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 级别: technical grade
• Empirical Formula (Hill Notation): C11H7NO

详细说明

Sigma Aldrich - 336467

包装
1, 5 g in glass bottle
Application

• Reactant in photo-Fries rearrangement1
• Reactant in preparation of potential antitumor agents2
• Reactant in synthesis of inhibitors of thymidylate synthase3