sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase编号: 111283
• 分子式: C7H13NaO8
• 平均质量: 248.16309
• 单一同位素质量: 248.05081166
• SMILES: [Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
• InChI: InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
• InChIKey: FMYOMWCQJXWGEN-WYRLRVFGSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC传统名: sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate; potassium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• 别名: α-D-葡庚糖酸 钠盐; D-Glycero-D-guloheptonic acid; Glucosemonocarboxylic acid; α-D-Glucoheptonic acid sodium salt; SODIUM-α-GLUCOHEPTONATE; Sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

登记号

• CAS号: 10094-62-9; 10894-62-9; 13007-85-7
• MDL号: MFCD00013425
• PubChem SID: 162097069; 24895128
• PubChem CID: 23664054

理论计算性质

• Acid pKa: 3.384685
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.1422906
• LogD (pH = 7.4): -7.446819
• Log P: -4.040079
• 摩尔折射率: 55.0706 cm^3
• 极化性: 18.217089 Å^3
• 极化表面积: 161.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

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: -20°C

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C7H17NaO9

详细说明

MP Biomedicals - 05218501

MP Biomedicals Rare Chemical collection