8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

• ChemBase编号: 13849
• 分子式: C13H15NO2
• 平均质量: 217.2637
• 单一同位素质量: 217.11027873
• SMILES: c12c3c(c(cc1CCCN2CCC3)C=O)O
• Canonical SMILES: O=Cc1cc2CCCN3c2c(c1O)CCC3
• InChI: InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2
• InChIKey: NRZXBDYODHLZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• IUPAC传统名: 8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• 别名: 9-甲醛-8-羟基久洛尼定; 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde; 9-Formyl-8-hydroxyjulolidine; 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde; 2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[i,j]quinolizine-9-carboxaldehyde; 8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde; 9-Formyl-8-hydroxyjulolidine

登记号

• CAS号: 63149-33-7
• EC号: 263-966-4
• MDL号: MFCD00192477
• PubChem SID: 160977156; 24865262
• PubChem CID: 113099

理论计算性质

• Acid pKa: 9.128268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1081114
• LogD (pH = 7.4): 3.1011355
• Log P: 3.109141
• 摩尔折射率: 64.8727 cm^3
• 极化性: 23.40385 Å^3
• 极化表面积: 40.54 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: 72-74 °C(lit.); 72-74°C

安全信息

• 保存注意事项: IRRITANT
• 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; 26-37
• TSCA收录: false; 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H15NO2

详细说明

Sigma Aldrich - 404640

包装
1 g in glass bottle