(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

• ChemBase编号: 102656
• 分子式: C12H15NO8
• 平均质量: 301.2494
• 单一同位素质量: 301.07976645
• SMILES: [O-][N+](=O)c1ccc(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: IFBHRQDFSNCLOZ-YBXAARCKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
• IUPAC传统名: p-nitrophenyl-β-D-galactoside
• 别名: p-Nitrophenyl β-D-galacto-pyran-oside; 4-Nitrophenyl β-D-galacto-pyran-oside; p-Nitrophenyl-β-D-galactoside; 4-Nitrophenyl β-D-galacto-pyran-oside; p-NITROPHENYL-β-D-GALACTOPYRANOSIDE; p-Nitrophenyl-α-D-galactoside; 4-Nitrophenyl α-D-galacto-pyran-oside; p-NITROPHENYL-α-D-GALACTOPYRANOSIDE; 4-Nitrophenyl β-D-Galactopyranoside; NSC 89287; p-Nitrophenyl-β-D-galactopyranoside; 4-Nitrophenyl-beta-D-galactopyranoside

登记号

• CAS号: 7493-95-0; 2492-87-7; 3150-24-1
• EC号: 221-584-5; 231-343-6
• MDL号: MFCD00063256
• Beilstein号: 92213
• PubChem SID: 24897472; 162088164
• PubChem CID: 65115

理论计算性质

• Acid pKa: 12.200142
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.6584035
• LogD (pH = 7.4): -0.6584103
• Log P: -0.6584034
• 摩尔折射率: 66.5038 cm^3
• 极化性: 26.651247 Å^3
• 极化表面积: 142.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 175-185°C; 178-182 °C; 180-182°C (dec.)
• 比旋光度: [α]20/D -85±2°, c = 1% in H2O

安全信息

• 保存条件: 0°C; 0°C, Protect from light; -20°C Freezer
• 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; 2-8°C

产品相关信息

• 纯度: ≥98% (enzymatic); ≥98% (TLC); ≥99.0% (HPLC); 97%
• 杂质: ≤7% water
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C12H15NO8

详细说明

MP Biomedicals - 02102472

Crystalline

MP Biomedicals - 02102471

Crystalline
Substrate for α-galactosidase

MP Biomedicals - 05221151

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N1252

包装
1, 5, 10 g in poly bottle
250, 500 mg in poly bottle

Sigma Aldrich - 73670

Other Notes
Substrate for the determination of β-galactosidase1