3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

• ChemBase编号: 130598
• 分子式: C10H15NO4
• 平均质量: 213.2304
• 单一同位素质量: 213.10010797
• SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
• Canonical SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
• InChI: InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
• InChIKey: YRYOXRMDHALAFL-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
• IUPAC传统名: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
• 别名: N-(3-氧代己酰)-L-高丝氨酸内酯; N-(β-酮己酰)-L-高丝氨酸内酯; N-(β-Ketocaproyl)-L-homoserine lactone; N-(3-Oxohexanoyl)-homoserine Lactone; (S)-3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide; N-(Ketocaproyl)-L-homoserine Lactone

登记号

• CAS号: 143537-62-6
• MDL号: MFCD00171363
• PubChem SID: 162224876; 24896225
• PubChem CID: 688505

理论计算性质

• Acid pKa: 10.309674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28460795
• LogD (pH = 7.4): 0.28408146
• Log P: 0.28461465
• 摩尔折射率: 51.9811 cm^3
• 极化性: 20.565758 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 72-74°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 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: -20°C

产品相关信息

• 纯度: ≥98%

详细说明

Sigma Aldrich - K3007

包装
10, 50 mg in poly bottle

Toronto Research Chemicals - K180750

An autoinducer of P. fischeri luciferase. A specfic genetic regulator that is unrelated to at least one of the enzyme systems that it induces, and it acts after excretion and accumulation in the extracellular medium.

参考文献

• Eberhard, A., et al.: Biochemistry, 20, 2444 (1981)