2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 132766
• 分子式: C18H25NO13
• 平均质量: 463.39
• 单一同位素质量: 463.13258987
• SMILES: c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
• InChIKey: IAYJZWFYUSNIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 4-Nitrophenyl β-D-lactopyranoside; 4-Nitrophenyl β-D-maltoside; 4-Nitrophenyl α-D-maltoside

登记号

• CAS号: 56846-39-0; 4419-94-7; 17400-77-0
• MDL号: MFCD00069844; MFCD00069843; MFCD00036769
• PubChem SID: 24897757; 24897533; 24897521; 162227043
• PubChem CID: 3334923

理论计算性质

• Acid pKa: 11.934123
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -2.4292393
• LogD (pH = 7.4): -2.4292517
• Log P: -2.429239
• 摩尔折射率: 99.9213 cm^3
• 极化性: 40.460228 Å^3
• 极化表面积: 224.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 61
• 安全公开号: 53-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360D
• GHS警示性声明: P201-P308 + P313
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C