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

• ChemBase编号: 131183
• 分子式: C19H25NO11S
• 平均质量: 475.4669
• 单一同位素质量: 475.11483163
• SMILES: c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2
• InChIKey: NGHKRXUEFMEWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: β-D-Lactopyranosylphenyl isothiocyanate

登记号

• CAS号: 96324-93-5
• MDL号: MFCD00083394
• PubChem SID: 24896332; 162225461
• PubChem CID: 5216012

理论计算性质

• Acid pKa: 11.934123
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -1.3474004
• LogD (pH = 7.4): -1.3474107
• Log P: -1.347398
• 摩尔折射率: 109.6595 cm^3
• 极化性: 44.05482 Å^3
• 极化表面积: 190.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

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: 20/21/22-36/37/38-42/43
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H315-H317-H319-H332-H334-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 适用性: suitable for preparation of neoglycoproteins