6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

• ChemBase编号: 3424
• 分子式: C10H18N2O3
• 平均质量: 214.26152
• 单一同位素质量: 214.13174245
• SMILES: C1(=O)N[C@@H]([C@@H](N1)C)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C
• 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)/t7-,8+/m0/s1
• InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
• IUPAC传统名: (4R,5S)-dethiobiotin
• 别名: D-Dethiobiotin; 5-Methyl-2-oxo-4-imidazolinecaproic acid; 5-Methyl-2-oxo-4-imidazolidinehexanoic acid; D-DESTHIOBIOTIN; d-Desthiobiotin

登记号

• CAS号: 636-20-4; 533-48-2
• EC号: 208-566-2
• MDL号: MFCD00213804
• PubChem SID: 46504720; 160966863; 24893431
• PubChem CID: 445027

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 0.72
• LOG S: -2.23
• 溶解度: 1.27e+00 g/l

分子性质

安全信息

• 保存条件: 2-8°C
• 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: ≥98% (TLC)

详细说明

MP Biomedicals - 02101506

Yellowish crystals

DrugBank - DB03775

Drug information: experimental

Sigma Aldrich - D1411

Application
d-Desthiobiotin is used in affinity chromatography and protein chromatography. d-Desthiobiotin can be used for protein labeling, detection and isolation.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D1411.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.