3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 156744
• 分子式: C22H20O13
• 平均质量: 492.3864
• 单一同位素质量: 492.0903907
• SMILES: Cc1c2c(cc(c1C(=O)O)O)C(=O)c1c(c(c(c(c1O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C2=O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
• InChIKey: DGQLVPJVXFOQEV-JNVSTXMASA-N

名称和登记号

名称

• IUPAC标准名: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
• 别名: 中性红 4; 胭脂红酸; Carminic acid; Natural Red 4; Carminic acid

登记号

• CAS号: 1260-17-9
• EC号: 215-023-3
• MDL号: MFCD00167028
• Beilstein号: 71651
• PubChem SID: 162250881; 24853740
• PubChem CID: 10255083
• Color Index Number: 75470
• E编码: E120

理论计算性质

• Acid pKa: 2.2163415
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): -2.0285447
• LogD (pH = 7.4): -2.8462205
• Log P: 1.0681282
• 摩尔折射率: 114.4903 cm^3
• 极化性: 43.73635 Å^3
• 极化表面积: 242.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]20/D +3.1°, c = 1 in H2O
• 紫外吸收波长: λmax 495 nm

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥96.0% (HPLC); 95+%
• 级别: analytical standard; for microscopy (Hist.); indicator (pH 4.8-6.2)
• 燃烧残渣: ~5%
• 干燥失重: ~3% loss on drying
• Empirical Formula (Hill Notation): C22H20O13

详细说明

Sigma Aldrich - 22010

Application
for spectrophotometric determination of B

Sigma Aldrich - 229253

包装
1, 5 g in glass bottle