{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(70Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase编号: 136223
• 分子式: C12H22O14Zn
• 平均质量: 460.219999
• 单一同位素质量: 460.02627438
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1/i;;1+5
• InChIKey: WHMDKBIGKVEYHS-WKLCWQAVSA-L

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(^7^0Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC传统名: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}(^7^0Zn)zincio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• 别名: 葡萄糖酸锌-70Zn; Zinc-70Zn gluconate

登记号

• MDL号: MFCD20529174
• PubChem SID: 162230494
• PubChem CID: 71309674

理论计算性质

• Acid pKa: 11.357732
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): -7.7058005
• LogD (pH = 7.4): -7.7058477
• Log P: -7.7058
• 摩尔折射率: 74.6868 cm^3
• 极化性: 34.947227 Å^3
• 极化表面积: 254.9 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 172-175 °C(lit.)
• 质量偏移: M+6

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 72 atom % 70Zn
• Mol. Weight: mol wt 458.96 by atom % calculation
• Empirical Formula (Hill Notation): C12H22O1470Zn

详细说明

Sigma Aldrich - 702595

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.