2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol

• ChemBase编号: 131943
• 分子式: C13H15NO6S
• 平均质量: 313.3263
• 单一同位素质量: 313.06200821
• SMILES: c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1O)O)O
• InChI: InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2
• InChIKey: RWANFUZQWINQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• IUPAC传统名: 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• 别名: α-D-Mannopyranosylphenyl isothiocyanate; Isothiocyanatophenyl β-D-galactopyranoside; β-D-Galactopyranosylphenyl isothiocyanate

登记号

• CAS号: 96345-79-8; 20721-62-4
• MDL号: MFCD00070374; MFCD00133128
• PubChem SID: 24897324; 24895115; 162226220
• PubChem CID: 4182945

理论计算性质

• Acid pKa: 12.200142
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.42343524
• LogD (pH = 7.4): 0.4234307
• Log P: 0.42343763
• 摩尔折射率: 77.2462 cm^3
• 极化性: 30.287663 Å^3
• 极化表面积: 111.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 适用性: suitable for preparation of neoglycoproteins

详细说明

Sigma Aldrich - G3141

Application
Suitable for the preparation of neoglycoproteins.