1,2-O-异亚丙基-alpha-D-呋喃木糖

1,2-O-isopropylidene-alpha-D-xylofuranose

HCID 88338CAS 20031-21-4

子结构检索查找相似结构

基本信息

标准SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1
InChIKey: JAUQZVBVVJJRKM-XZBKPIIZSA-N
分子式: C8H14O5
平均分子量: 190.19 g/mol
单同位素质量: 190.08412355

概述

structure in first source

名称与标识

首选名称: 1,2-O-isopropylidene-alpha-D-xylofuranose
IUPAC: (3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
中文名: 1,2-O-异亚丙基-alpha-D-呋喃木糖
英文名: 1,2-O-Isopropylidene-alpha-D-xylofuranose
分子式: C8H14O5
分子量: 190.2

名称与别名

20031-21-41,2-O-Isopropylidene-alpha-D-xylofuranosealpha-D-Xylofuranose, 1,2-O-(1-methylethylidene)-DTXSID40885111RefChem:72110DTXCID501024513922-380-5(3aR,5R,6S,6aR)-5-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-olMFCD000632951,2-O-Isopropylidene-a-D-xylofuranose(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol1,2-O-Isopropylidene-|A-D-xylofuranose

展开更多名称

单丙酮木糖单丙酮-D-木糖1,2-异丙叉-D-木糖1,2-氧-异亚丙基-D-呋喃木糖1，2-氧-异亚丙基-D-木五环糖1,2-O-异亚丙基-D-呋喃木糖1,2-O-异亚丙基-Α-D-木糖1,2-O-亚异丙-Α-D-呋喃木糖1,2-O-亚异丙基-Α-D-呋喃木糖1,2-O-亚异丙基-Α-D-呋喃木糖1,2-O-Isopropylidene-α-D-xylofuranoseXylose monoacetone1 2-O-ISOPROPYLIDENE-ALPHA-D--D-xylofuranose1,2-O-Isopropylidene-α-DO-Isopropylidene-α1,2-O-Isoproplyidene-a-d-xylofuranose1,2-O-Isopropylidene-alpha-D-xylofuran1,2-O-isopropylidene-α-D-xylopfuranose

(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol1,2-O-Isopropylidene-?-D-xylofuranose.alpha.-d-Xylofuranose, 1,2-O-(1-methylethylidene)-1,2-O-(1-METHYLETHYLIDENE)-ALPHA-D-XYLOFURANOSE1,2-O-Isopropylidene-d-xylofuranose1,2-O-(1-Methylethylidene)-a-D-xylofuranoseMonoacetone-D-xyloseSCHEMBL71047

数据库标识

CAS: 20031-21-4
PubChem CID: 88338
DTXSID: DTXSID40885111
ChEMBL: CHEMBL499271
EC Number: 606-426-9、922-380-5
Nikkaji: J119.581F

性质

结构计算性质

XLogP: -0.4
极性表面积: 68.2 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 205

物理化学性质

熔点: 69 · 69-71 °C(lit.)
比旋光度: -19.2 · -19.2 º (C=1 IN H2O)
沸点: 112 · 112-114 °C0.06 mm Hg(lit.)
密度: 1.2422 · 1.2422 (rough estimate)
折射率: -19 ° · -19 ° (C=1, H2O)
储存条件: Keep in dark place,Sealed in dry,Room Temperature
溶解度: Methanol (Slightly), Water (Slightly)
酸度系数(pKa): 13.23 · 13.23±0.60(Predicted)
形态: Waxy Solid or Coarse Crystals and Chunks
颜色: White to Off-white
BRN: 81520 · 81520
InChI: 1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKey: JAUQZVBVVJJRKM-VZFHVOOUSA-N
SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1
CAS 数据库: 20031 · 20031-21-4(CAS DataBase Reference)
EPA化学物质信息: 1 · .alpha.-D-Xylofuranose, 1,2-O-(1-methylethylidene)- (20031-21-4)

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

安全数据

F: 10
wgk: 3
tsca: TSCA listed
存储类别: 11 - Combustible Solids
安全说明: 22-24/25
海关编码: 29321900

化学与工业

用途与制造

General Manufacturing Information.alpha.-D-Xylofuranose, 1,2-O-(1-methylethylidene)-: INACTIVE

应用领域

用途1,2-O-亚异丙基-α-D-呋喃木糖可以用来制备3-脱氧-1,2-O-异丙叉-D-呋喃木糖。3-脱氧-1,2-O-异丙叉-D-呋喃木糖是合成阿托伐他汀产生药效边链的手性中间体，它还是合成许多其他药物中间体的关键。阿托伐他汀钙片(立普妥)，是辉瑞公司生产的一种降血脂药。作为全球处方量最多的降胆固醇药物和排名第一的处方药，它可以显著降低低密度脂蛋白胆固醇和甘油三酯水平。

试剂价格

HY-W015179 · 5 g: 1,2-O-异亚丙基-alpha-D-呋喃木糖1,2-O-Isopropylidene-alpha-D-xylofuranose — 100元
HY-W015179 · 10 mM * 1 mL in DMSO: 1,2-O-异亚丙基-alpha-D-呋喃木糖1,2-O-Isopropylidene-alpha-D-xylofuranose — 110元