5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 105486
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: CC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
• Canonical SMILES: CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
• InChIKey: JBPCDMSEJVCNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one; 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one; 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
• 别名: Coumarin 334; COUMARIN 334

登记号

• CAS号: 55804-67-6
• EC号: 259-826-7
• MDL号: MFCD00051336
• PubChem SID: 24864497; 162092512
• PubChem CID: 72655

理论计算性质

• Acid pKa: 18.367086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7720883
• LogD (pH = 7.4): 2.7771218
• Log P: 2.7771864
• 摩尔折射率: 81.4238 cm^3
• 极化性: 30.032972 Å^3
• 极化表面积: 46.61 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: 181-184 °C(lit.)
• 紫外吸收波长: λmax 452 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 99%
• Empirical Formula (Hill Notation): C17H17NO3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 02190362

Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.

Sigma Aldrich - 393002

Application
Suitable as a laser dye
包装
500 mg in glass bottle