1-[2,3-bis(dodecyloxy)propyl] 4-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate

• ChemBase编号: 154250
• 分子式: C45H69NO8
• 平均质量: 752.03126
• 单一同位素质量: 751.50231817
• SMILES: CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)Oc1ccc2c(c1)oc1c(c(=O)ccc1n2)C)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(COC(=O)CCCC(=O)Oc1ccc2c(c1)oc1c(n2)ccc(=O)c1C)COCCCCCCCCCCCC
• InChI: InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-37-27-28-39-42(33-37)54-45-36(3)41(47)30-29-40(45)46-39/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3
• InChIKey: FYOMYGYHAZESGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,3-bis(dodecyloxy)propyl] 4-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate
• IUPAC传统名: 1-[2,3-bis(dodecyloxy)propyl] 6-methyl-7-oxophenoxazin-3-yl pentanedioate
• 别名: 1,2-Di-O-lauryl-rac-glycero-3-(glutaric acid 6-methylresorufin ester); Lipase Substrate

登记号

• CAS号: 195833-46-6
• MDL号: MFCD08276995
• PubChem SID: 162248389; 24858101
• PubChem CID: 16211907

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 12.222605
• LogD (pH = 7.4): 12.222605
• Log P: 12.222605
• 摩尔折射率: 218.817 cm^3
• 极化性: 84.55594 Å^3
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 529 nm; λem 600 nm in 0.1 M Tris pH 8.4

安全信息

• 德国WGK号: 3
• 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% (HPLC)
• Empirical Formula (Hill Notation): C45H69NO8

详细说明

Sigma Aldrich - 30058

Application
suitable as fluorogenic substrate for lipases