9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine

• ChemBase编号: 131719
• 分子式: C13H24N2O10
• 平均质量: 368.33706
• 单一同位素质量: 368.14309498
• SMILES: CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(COC(=O)C)O)O)O.N
• Canonical SMILES: CC(=O)OCC(C(C(C(C(CC(=O)C(=O)O)O)NC(=O)C)O)O)O.N
• InChI: InChI=1S/C13H21NO10.H3N/c1-5(15)14-10(7(17)3-8(18)13(22)23)12(21)11(20)9(19)4-24-6(2)16;/h7,9-12,17,19-21H,3-4H2,1-2H3,(H,14,15)(H,22,23);1H3
• InChIKey: JSQZNJARUMGBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine
• IUPAC传统名: 9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine
• 别名: 9-O-Acetylsialic acid; N,9-O-Diacetylneuraminic acid ammonium salt

登记号

• CAS号: 148067-22-5
• PubChem SID: 162225996
• PubChem CID: 71308468

理论计算性质

• Acid pKa: 2.9526515
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -6.0186305
• LogD (pH = 7.4): -6.9929166
• Log P: -3.512946
• 摩尔折射率: 74.4566 cm^3
• 极化性: 30.203238 Å^3
• 极化表面积: 190.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

详细说明

Sigma Aldrich - D6876

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