6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid

• ChemBase编号: 108061
• 分子式: C10H18N2O3
• 平均质量: 214.26152
• 单一同位素质量: 214.13174245
• SMILES: CC1NC(=O)NC1CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC1NC(=O)NC1C
• InChI: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
• InChIKey: AUTOLBMXDDTRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid
• IUPAC传统名: desthiobiotin; dethiobiotin
• 别名: DL-DESTHIOBIOTIN; (4R,5S)-rel-5-Methyl-2-oxo-4-imidazolidinehexanoic Acid; cis-5-Methyl-2-oxo-4-imidazolidinehexanoic Acid; cis-(±)-5-Methyl-2-oxo-4-imidazolidinehexanoic Acid; (±)-Desthiobiotin; (±)-Dethiobiotin; NSC 203773; dl-Desthiobiotin; dl-Dethiobiotin; rac-Desthio Biotin

登记号

• CAS号: 636-20-4
• PubChem SID: 162094006
• PubChem CID: 643

理论计算性质

• Acid pKa: 4.6346555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.19421802
• LogD (pH = 7.4): -1.9714122
• Log P: 0.72569865
• 摩尔折射率: 54.398 cm^3
• 极化性: 21.348757 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205919

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - D297490

rac-Desthiobiotin is useful as an intermediate in the synthesis of Biotin. The conversion of Dethiobiotin into Biotin was studied in Escherichia coli by starting from specifically deuterated precursors.

参考文献

• Tsuboi, T., et al.: Chem. Pharmaceut. Bull., 24, 1123 (1976)
• Li, H.-C., et al.: J. Biol. Chem., 243, 4391 (1976)