3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid

• ChemBase编号: 155133
• 分子式: C15H15NO7
• 平均质量: 321.2821
• 单一同位素质量: 321.08485183
• SMILES: c1cc2cccnc2c(c1)OC1C(C(C(C(O1)C(=O)O)O)O)O
• Canonical SMILES: OC(=O)C1OC(Oc2cccc3c2nccc3)C(C(C1O)O)O
• InChI: InChI=1S/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)
• InChIKey: DPEGQJDYRIQRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid
• IUPAC传统名: 3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid
• 别名: 8-Hydroxyquinoline glucuronide

登记号

• CAS号: 14683-61-5
• EC号: 238-724-6
• MDL号: MFCD00063949
• PubChem SID: 162249271; 24895442
• PubChem CID: 258534

理论计算性质

• Acid pKa: 3.5529647
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.2442186
• LogD (pH = 7.4): -3.5322528
• Log P: -0.51977324
• 摩尔折射率: 73.972 cm^3
• 极化性: 31.099955 Å^3
• 极化表面积: 129.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: light green powder

安全信息

• RTECS编号: LZ6504000
• 德国WGK号: 3

产品相关信息

• 纯度: ≥95%
• Empirical Formula (Hill Notation): C15H15NO7

详细说明

Sigma Aldrich - H1254

Substrates
Substrate for the histochemical demonstration of β-glucuronidase and for quantitative assay systems.