(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydro(4-13C)furan-2-one

• ChemBase编号: 136542
• 分子式: C6H8O6
• 平均质量: 177.11677484
• 单一同位素质量: 177.03544281
• SMILES: C([C@@H]([C@@H]1[13C](=C(C(=O)O1)O)O)O)O
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=[13C]1O)O)O
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1/i3+1
• InChIKey: CIWBSHSKHKDKBQ-VZMNSLOISA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydro(4-^1^3C)furan-2-one
• IUPAC传统名: (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy(4-^1^3C)-5H-furan-2-one
• 别名: L-Threoascorbic acid-3-13C; Antiscorbutic factor-3-13C; Vitamin C-3-13C; L-Ascorbic acid-3-13C

登记号

• MDL号: MFCD08459692
• PubChem SID: 162230812
• PubChem CID: 71309903

理论计算性质

• Acid pKa: 4.3599176
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• 摩尔折射率: 37.0321 cm^3
• 极化性: 14.376429 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 190-194 °C (dec)(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 177.11 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H8O6

详细说明

Sigma Aldrich - 699012

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.