N-(2-oxothiolan-3-yl)butanamide

• ChemBase编号: 156005
• 分子式: C8H13NO2S
• 平均质量: 187.25932
• 单一同位素质量: 187.06669966
• SMILES: CCCC(=O)NC1CCSC1=O
• Canonical SMILES: CCCC(=O)NC1CCSC1=O
• InChI: InChI=1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: IMJUOGHALGXOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxothiolan-3-yl)butanamide
• IUPAC传统名: N-(2-oxothiolan-3-yl)butanamide
• 别名: N-Butyryl-DL-homocysteine thiolactone

登记号

• CAS号: 39837-08-6
• MDL号: MFCD01862916
• PubChem SID: 24846916; 162250143
• PubChem CID: 4428038

理论计算性质

• Acid pKa: 12.716391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71361196
• LogD (pH = 7.4): 0.71361035
• Log P: 0.71361226
• 摩尔折射率: 48.4308 cm^3
• 极化性: 19.149464 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C8H13NO2S

详细说明

Sigma Aldrich - 10942

Application
Application test: Induces violacein expression in a Chromobacterium violaceum mutant usually not able to produce homoserine lactones.1
Biochem/physiol Actions
N-Butyryl-DL-homocysteine thiolactone is a butylated derivative of homocysteine thiolactone which is used to induce hyperhomocysteinemia and seizures.