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

• ChemBase编号: 133561
• 分子式: C9H18O5S
• 平均质量: 238.30122
• 单一同位素质量: 238.08749468
• SMILES: CC(C)SC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(SC(C)C)C(C(C1O)O)O
• InChI: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3
• InChIKey: BPHPUYQFMNQIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol
• IUPAC传统名: thiogalactoside, isopropyl
• 别名: Isopropyl β-D-thioglucoside; Isopropyl β-D-thioglucopyranoside; IPTG; Isopropyl β-D-Thiogalactopyranoside, Dioxane Free

登记号

• CAS号: 19165-11-8; 367-93-1
• MDL号: MFCD00069833
• PubChem SID: 24896146; 162227838
• PubChem CID: 552632

理论计算性质

• Acid pKa: 12.480839
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0125945
• LogD (pH = 7.4): -1.012598
• Log P: -1.0125945
• 摩尔折射率: 56.0606 cm^3
• 极化性: 22.944511 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Crystalline Powder
• 熔点: 110-112°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-46-20/21/22-36/37/38
• 安全公开号: 53-26-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302 + H312 + H332-H315-H319-H335-H340-H350
• GHS警示性声明: P201-P261-P280-P305 + P351 + P338-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

详细说明

Toronto Research Chemicals - I873000

A β-Galactosidase inducer used also as an inducer for the activity of E. Coli lac operon.

参考文献

• Cho, S. et al.: Biochem. Biophys. Res. Comm., 128, 1268 (1985)
• Sheffield, W.P., et al.: Biochem. Biophys. Res. Comm., 134, 21 (1985)
• Le Grice, S.F., et al.: Gene, 55, 95 (1987)